Experiment: 7XXM

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
3.4	63.81

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		2022-03-11	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	2.119	30	98.2	0.047	0.053	0.025	30	4.6		322706

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.12	2.2	97.1		0.6	0.68	0.32	2.5	4.5

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	2.119	29.393	318833	16133	96.761	0.196	0.1946	0.2148	31.025

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]
-0.129	0.032	-0.005	0.112	0.082	0.022

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.404
r_dihedral_angle_3_deg	15.58
r_dihedral_angle_4_deg	13.409
r_dihedral_angle_1_deg	6.813
r_lrange_it	6.668
r_lrange_other	6.668
r_scangle_it	4.488
r_scangle_other	4.488
r_mcangle_it	3.339
r_mcangle_other	3.338

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.404
r_dihedral_angle_3_deg	15.58
r_dihedral_angle_4_deg	13.409
r_dihedral_angle_1_deg	6.813
r_lrange_it	6.668
r_lrange_other	6.668
r_scangle_it	4.488
r_scangle_other	4.488
r_mcangle_it	3.339
r_mcangle_other	3.338
r_scbond_it	2.838
r_scbond_other	2.838
r_mcbond_it	2.185
r_mcbond_other	2.184
r_angle_refined_deg	1.41
r_angle_other_deg	1.309
r_nbd_other	0.246
r_nbd_refined	0.191
r_symmetry_nbd_other	0.19
r_symmetry_nbd_refined	0.174
r_nbtor_refined	0.155
r_xyhbond_nbd_refined	0.155
r_symmetry_xyhbond_nbd_refined	0.144
r_symmetry_nbtor_other	0.079
r_ncsr_local_group_28	0.073
r_ncsr_local_group_18	0.072
r_chiral_restr	0.067
r_ncsr_local_group_6	0.065
r_ncsr_local_group_21	0.064
r_ncsr_local_group_24	0.064
r_ncsr_local_group_2	0.062
r_ncsr_local_group_12	0.062
r_ncsr_local_group_14	0.062
r_ncsr_local_group_15	0.062
r_ncsr_local_group_26	0.062
r_ncsr_local_group_8	0.06
r_ncsr_local_group_16	0.06
r_ncsr_local_group_3	0.052
r_ncsr_local_group_9	0.051
r_ncsr_local_group_19	0.051
r_ncsr_local_group_20	0.051
r_ncsr_local_group_7	0.05
r_ncsr_local_group_1	0.049
r_ncsr_local_group_10	0.049
r_ncsr_local_group_13	0.049
r_ncsr_local_group_25	0.049
r_ncsr_local_group_27	0.049
r_ncsr_local_group_5	0.048
r_ncsr_local_group_23	0.048
r_symmetry_xyhbond_nbd_other	0.037
r_ncsr_local_group_17	0.027
r_ncsr_local_group_22	0.02
r_ncsr_local_group_4	0.015
r_ncsr_local_group_11	0.01
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001