7ONM

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1 M Tris pH 8.0, 0.2 M lithium chloride, 20% w/v polyethylene glycol 6,000

Crystal Properties
Matthews coefficient	Solvent content
2.04	39.61

Symmetry
Space Group	P 21 21 21

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-F		2020-03-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	0.999995	SLS	X06DA

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	1.769	42.17	100	0.411	0.988	6.7	13		23598

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	1.769	1.8	99.4		2.206	0.48	1.3	12.6

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	6QFU	1.769	37.508	23544	1158	99.936	0.18	0.1781	0.2233	14.732

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]
-0.383			0.244		0.139

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_other_3_deg	40.754
r_dihedral_angle_2_deg	34.139
r_dihedral_angle_3_deg	14.88
r_dihedral_angle_4_deg	10.184
r_dihedral_angle_1_deg	7.693
r_lrange_it	4.156
r_lrange_other	4.059
r_angle_refined_deg	2.989
r_scangle_it	2.896
r_scangle_other	2.895

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_other_3_deg	40.754
r_dihedral_angle_2_deg	34.139
r_dihedral_angle_3_deg	14.88
r_dihedral_angle_4_deg	10.184
r_dihedral_angle_1_deg	7.693
r_lrange_it	4.156
r_lrange_other	4.059
r_angle_refined_deg	2.989
r_scangle_it	2.896
r_scangle_other	2.895
r_scbond_it	1.787
r_scbond_other	1.786
r_mcangle_it	1.642
r_mcangle_other	1.641
r_angle_other_deg	1.308
r_mcbond_it	1.024
r_mcbond_other	1.023
r_symmetry_xyhbond_nbd_refined	0.239
r_nbd_other	0.196
r_nbd_refined	0.189
r_symmetry_nbd_other	0.182
r_nbtor_refined	0.172
r_symmetry_nbd_refined	0.169
r_xyhbond_nbd_refined	0.162
r_metal_ion_refined	0.1
r_symmetry_nbtor_other	0.082
r_chiral_restr	0.076
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_gen_planes_other	0.002
r_bond_other_d	0.001