Experiment: 7XXD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7XQA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris-HCl pH8.5, 0.2 M KBr, 8 % PEG 550 MME and 8 % PEG 20000

Crystal Properties
Matthews coefficient	Solvent content
3.44	64.22

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	RAYONIX MX300-HS		2021-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSRRC BEAMLINE TPS 05A	1	NSRRC	TPS 05A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	1.98	30	98	0.059	0.067	0.031	25.6	4.6		398402

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.98	2.05	96.8		0.793	0.429	2.1	4.3

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	7XQA	1.982	28.728	379436	18447	93.17	0.213	0.2115	0.2347	32.657

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]
-0.127	-0.181	0.055	0.096	-0.028	-0.014

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.003
r_dihedral_angle_4_deg	16.815
r_dihedral_angle_3_deg	14.959
r_lrange_it	7.137
r_lrange_other	7.032
r_dihedral_angle_1_deg	6.789
r_scangle_it	4.959
r_scangle_other	4.959
r_mcangle_it	3.809
r_mcangle_other	3.809

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.003
r_dihedral_angle_4_deg	16.815
r_dihedral_angle_3_deg	14.959
r_lrange_it	7.137
r_lrange_other	7.032
r_dihedral_angle_1_deg	6.789
r_scangle_it	4.959
r_scangle_other	4.959
r_mcangle_it	3.809
r_mcangle_other	3.809
r_scbond_it	3.162
r_scbond_other	3.162
r_mcbond_it	2.546
r_mcbond_other	2.546
r_angle_refined_deg	1.426
r_angle_other_deg	1.312
r_nbd_other	0.324
r_symmetry_nbd_refined	0.218
r_symmetry_nbd_other	0.196
r_nbd_refined	0.195
r_symmetry_xyhbond_nbd_refined	0.195
r_xyhbond_nbd_refined	0.168
r_nbtor_refined	0.155
r_chiral_restr_other	0.127
r_symmetry_nbtor_other	0.081
r_chiral_restr	0.068
r_symmetry_xyhbond_nbd_other	0.065
r_ncsr_local_group_6	0.058
r_ncsr_local_group_2	0.057
r_ncsr_local_group_24	0.057
r_ncsr_local_group_15	0.056
r_ncsr_local_group_5	0.049
r_ncsr_local_group_7	0.049
r_ncsr_local_group_1	0.048
r_ncsr_local_group_3	0.048
r_ncsr_local_group_10	0.048
r_ncsr_local_group_12	0.048
r_ncsr_local_group_23	0.048
r_ncsr_local_group_25	0.048
r_ncsr_local_group_26	0.048
r_ncsr_local_group_8	0.047
r_ncsr_local_group_19	0.047
r_ncsr_local_group_21	0.047
r_ncsr_local_group_28	0.047
r_ncsr_local_group_16	0.046
r_ncsr_local_group_18	0.046
r_ncsr_local_group_13	0.045
r_ncsr_local_group_14	0.045
r_ncsr_local_group_9	0.044
r_ncsr_local_group_27	0.044
r_ncsr_local_group_20	0.043
r_xyhbond_nbd_other	0.03
r_ncsr_local_group_17	0.012
r_ncsr_local_group_4	0.01
r_ncsr_local_group_11	0.009
r_bond_refined_d	0.008
r_ncsr_local_group_22	0.008
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001