7AP5

Crystal structure of phycoerythrin from cyanobacterium Nostoc sp. WR13 contains multiple stacks of hexameric assemblies which resemble the rods of phycobilisome.

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5NB4

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		294.15	Morpheus screen condition C9: 10% w/v PEG 20 000, 20% v/v PEG MME 550 precipitants; 0.03 M NPS (Nitrate, Phosphate & Sulfate) mix of additives; 0.01 M bicine/Trizma base pH 8.5 buffer system

Crystal Properties
Matthews coefficient	Solvent content
2.94	58.09

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 192.759	�� = 90
b = 192.759	�� = 90
c = 524.486	�� = 120

Symmetry
Space Group	H 3 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M-F		2018-09-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.97950	Diamond	I04

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.13	159.07	95.6	0.283	0.298	0.093	0.996	8	10.2		156067			29.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.133	2.322	80.1		1.653	1.749	0.567	0.622	1.6	9.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	5NB4	2.131	49.005	156062	7765	75.005	0.18	0.1774	0.225	40.685

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.09	-0.045		-0.09		0.291

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.412
r_dihedral_angle_4_deg	18.323
r_dihedral_angle_3_deg	14.236
r_dihedral_angle_other_3_deg	9.212
r_lrange_it	6.056
r_lrange_other	6.013
r_dihedral_angle_1_deg	5.33
r_scangle_other	4.066
r_scangle_it	4.064
r_mcangle_other	3.125

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.412
r_dihedral_angle_4_deg	18.323
r_dihedral_angle_3_deg	14.236
r_dihedral_angle_other_3_deg	9.212
r_lrange_it	6.056
r_lrange_other	6.013
r_dihedral_angle_1_deg	5.33
r_scangle_other	4.066
r_scangle_it	4.064
r_mcangle_other	3.125
r_mcangle_it	3.123
r_scbond_it	2.639
r_scbond_other	2.639
r_mcbond_it	2.119
r_mcbond_other	2.112
r_angle_refined_deg	1.576
r_angle_other_deg	1.345
r_nbd_refined	0.212
r_nbd_other	0.21
r_symmetry_nbd_other	0.184
r_symmetry_nbd_refined	0.171
r_symmetry_xyhbond_nbd_refined	0.161
r_nbtor_refined	0.159
r_xyhbond_nbd_refined	0.154
r_symmetry_nbtor_other	0.09
r_chiral_restr	0.077
r_ncsr_local_group_7	0.062
r_ncsr_local_group_52	0.062
r_ncsr_local_group_20	0.061
r_ncsr_local_group_40	0.061
r_ncsr_local_group_55	0.061
r_ncsr_local_group_31	0.06
r_ncsr_local_group_47	0.059
r_ncsr_local_group_56	0.055
r_chiral_restr_other	0.053
r_ncsr_local_group_25	0.053
r_ncsr_local_group_44	0.053
r_ncsr_local_group_50	0.053
r_ncsr_local_group_54	0.053
r_ncsr_local_group_14	0.05
r_ncsr_local_group_41	0.05
r_ncsr_local_group_49	0.05
r_ncsr_local_group_26	0.049
r_ncsr_local_group_53	0.049
r_ncsr_local_group_22	0.048
r_ncsr_local_group_43	0.048
r_ncsr_local_group_36	0.047
r_ncsr_local_group_42	0.047
r_ncsr_local_group_10	0.045
r_ncsr_local_group_13	0.045
r_ncsr_local_group_21	0.045
r_ncsr_local_group_23	0.045
r_ncsr_local_group_24	0.045
r_ncsr_local_group_48	0.044
r_ncsr_local_group_35	0.041
r_ncsr_local_group_12	0.039
r_ncsr_local_group_51	0.039
r_ncsr_local_group_9	0.038
r_ncsr_local_group_16	0.038
r_ncsr_local_group_32	0.038
r_ncsr_local_group_33	0.038
r_ncsr_local_group_18	0.037
r_ncsr_local_group_5	0.036
r_ncsr_local_group_8	0.036
r_ncsr_local_group_11	0.036
r_ncsr_local_group_39	0.036
r_ncsr_local_group_1	0.035
r_ncsr_local_group_6	0.035
r_ncsr_local_group_17	0.035
r_ncsr_local_group_27	0.035
r_ncsr_local_group_29	0.035
r_ncsr_local_group_30	0.035
r_ncsr_local_group_38	0.035
r_ncsr_local_group_3	0.034
r_ncsr_local_group_15	0.033
r_ncsr_local_group_19	0.033
r_ncsr_local_group_28	0.031
r_ncsr_local_group_34	0.031
r_ncsr_local_group_45	0.031
r_ncsr_local_group_46	0.03
r_ncsr_local_group_2	0.029
r_ncsr_local_group_4	0.029
r_ncsr_local_group_37	0.025
r_symmetry_xyhbond_nbd_other	0.019
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001