7OUJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3IHG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	20 mM DL-Arginine hydrochloride, 20 mM DL-Threonine, 20 mM DL-Histidine monohydrochloride monohydrate, 20 mM DL-5-Hydroxylysine hydrochloride, 20 mM trans-4-hydroxy-L-proline, 100 mM BES/TEA pH 7.5 buffer system, 12.5% PEG 4000 and 20% 1,2,6-Hexanetriol

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.43

Symmetry
Space Group	I 1 2 1

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 EIGER X 16M		2020-07-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.57	46.08	94	0.046	0.99	9.4	2.4		70014

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.57	1.66			0.55	0.7

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	3IHG	1.573	37.778	70008	3673	94.034	0.184	0.183	0.2095	27.196

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]
0.061		-0.002	0.051		-0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.758
r_dihedral_angle_4_deg	20.024
r_dihedral_angle_3_deg	12.73
r_dihedral_angle_1_deg	6.289
r_lrange_it	6.225
r_lrange_other	6.201
r_scangle_it	5.225
r_scangle_other	5.225
r_scbond_it	3.524
r_scbond_other	3.523

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.758
r_dihedral_angle_4_deg	20.024
r_dihedral_angle_3_deg	12.73
r_dihedral_angle_1_deg	6.289
r_lrange_it	6.225
r_lrange_other	6.201
r_scangle_it	5.225
r_scangle_other	5.225
r_scbond_it	3.524
r_scbond_other	3.523
r_mcangle_it	3.184
r_mcangle_other	3.183
r_mcbond_it	2.275
r_mcbond_other	2.275
r_angle_refined_deg	1.702
r_angle_other_deg	1.511
r_symmetry_nbd_refined	0.291
r_nbd_other	0.225
r_nbd_refined	0.21
r_symmetry_xyhbond_nbd_refined	0.209
r_symmetry_nbd_other	0.183
r_nbtor_refined	0.165
r_xyhbond_nbd_refined	0.127
r_chiral_restr	0.085
r_symmetry_nbtor_other	0.083
r_chiral_restr_other	0.053
r_bond_refined_d	0.012
r_gen_planes_refined	0.01
r_bond_other_d	0.001
r_gen_planes_other	0.001