6SUV | pdb_00006suv

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	56% PEG 3350, 0.05 M sodium cacodylate pH 5.5 and 0.0017 M gadolinium chloride

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.4

Symmetry
Space Group	P 43

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 2M		2014-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R	1.00	ELETTRA	5.2R

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	2.5	46.38	96.3	0.145	0.178	0.101	0.943	5.9	2.7		34903			23.7

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	2.5	2.6	92.6		0.316	0.4	0.243	0.739	2.6	2.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	2.502	46.38	34902	1791	96.096	0.173	0.1695	0.1472	0.2366	0.2036	25.4

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]
-14.085			-14.085		28.171

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.983
r_dihedral_angle_4_deg	27.221
r_dihedral_angle_3_deg	17.676
r_dihedral_angle_1_deg	6.722
r_lrange_it	6.378
r_angle_refined_deg	3.346
r_scangle_it	3.28
r_mcangle_it	3.155
r_scbond_it	2.217
r_mcbond_it	1.993

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.983
r_dihedral_angle_4_deg	27.221
r_dihedral_angle_3_deg	17.676
r_dihedral_angle_1_deg	6.722
r_lrange_it	6.378
r_angle_refined_deg	3.346
r_scangle_it	3.28
r_mcangle_it	3.155
r_scbond_it	2.217
r_mcbond_it	1.993
r_nbtor_refined	0.297
r_symmetry_xyhbond_nbd_refined	0.292
r_xyhbond_nbd_refined	0.245
r_nbd_refined	0.223
r_symmetry_nbd_refined	0.194
r_chiral_restr	0.129
r_ncsr_local_group_16	0.039
r_ncsr_local_group_2	0.031
r_ncsr_local_group_23	0.031
r_ncsr_local_group_8	0.03
r_ncsr_local_group_15	0.029
r_ncsr_local_group_27	0.029
r_ncsr_local_group_18	0.028
r_ncsr_local_group_26	0.027
r_ncsr_local_group_5	0.026
r_ncsr_local_group_11	0.026
r_ncsr_local_group_17	0.026
r_ncsr_local_group_14	0.025
r_ncsr_local_group_20	0.025
r_ncsr_local_group_25	0.023
r_ncsr_local_group_19	0.02
r_ncsr_local_group_22	0.02
r_ncsr_local_group_4	0.019
r_ncsr_local_group_24	0.019
r_ncsr_local_group_13	0.018
r_ncsr_local_group_28	0.018
r_ncsr_local_group_7	0.017
r_ncsr_local_group_10	0.017
r_ncsr_local_group_3	0.015
r_ncsr_local_group_6	0.014
r_ncsr_local_group_9	0.014
r_ncsr_local_group_21	0.014
r_gen_planes_refined	0.012
r_ncsr_local_group_1	0.012
r_bond_refined_d	0.011
r_ncsr_local_group_12	0.01