Experiment: 7OVG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6YPA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	The crystallization condition is: 5mg/mL protein, 0.1M potassium chloride, 0.2M Sodium formate; 0.2M Ammonium acetate; 0.2M Sodium citrate tribasic dihydrate; 0.2M Sodium potassium tartrate tetrahydrate; 0.1M acetamide; Imidazole; MES monohydrate (acid); 25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.59

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	170	PIXEL	DECTRIS EIGER2 XE 16M		2019-09-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

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	1.65	43.86	81.14	0.056	0.065	0.035	0.996	11.32	3.4		53852			22.57

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	1.65	1.709	30.28		0.3671	0.4444	0.2463	0.927	2.39	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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	6YPA	1.65	43.85	51146	2661	81.14	0.1527	0.15115	0.18204	RANDOM	29.106

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]
-0.02		0.01		-0.01	0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.411
r_dihedral_angle_4_deg	16.634
r_dihedral_angle_3_deg	12.49
r_long_range_B_other	9.879
r_long_range_B_refined	9.862
r_scangle_other	9.208
r_scbond_it	6.61
r_scbond_other	6.608
r_dihedral_angle_1_deg	6.506
r_mcangle_other	4.142

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.411
r_dihedral_angle_4_deg	16.634
r_dihedral_angle_3_deg	12.49
r_long_range_B_other	9.879
r_long_range_B_refined	9.862
r_scangle_other	9.208
r_scbond_it	6.61
r_scbond_other	6.608
r_dihedral_angle_1_deg	6.506
r_mcangle_other	4.142
r_mcangle_it	4.13
r_mcbond_it	3.222
r_mcbond_other	3.207
r_angle_refined_deg	1.626
r_angle_other_deg	1.188
r_chiral_restr	0.11
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001