7ONQ

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	7.5	293	0.1 M HEPES sodium pH 7.5, 1.4 M Sodium citrate tribasic dihydrate

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.68

Symmetry
Space Group	P 1 21 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 PILATUS 2M-F		2019-03-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1.0007	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	1.65	41.091	98.7	0.055	0.999	26	6.2		29132

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	1.65	1.68			0.286	0.903	4.6

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	1.65	41.091	29119	1457	98.652	0.136	0.1342	0.1699	15.096

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]
-0.225		0.307	-0.383		0.406

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_other_3_deg	59.762
r_dihedral_angle_2_deg	35.122
r_dihedral_angle_4_deg	17.706
r_dihedral_angle_3_deg	12.03
r_dihedral_angle_1_deg	7.521
r_lrange_it	5.514
r_lrange_other	5.351
r_angle_refined_deg	4.521
r_scangle_it	3.849
r_scangle_other	3.848

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_other_3_deg	59.762
r_dihedral_angle_2_deg	35.122
r_dihedral_angle_4_deg	17.706
r_dihedral_angle_3_deg	12.03
r_dihedral_angle_1_deg	7.521
r_lrange_it	5.514
r_lrange_other	5.351
r_angle_refined_deg	4.521
r_scangle_it	3.849
r_scangle_other	3.848
r_scbond_it	2.563
r_scbond_other	2.562
r_mcangle_it	1.85
r_mcangle_other	1.85
r_angle_other_deg	1.439
r_mcbond_it	1.241
r_mcbond_other	1.24
r_symmetry_nbd_refined	0.303
r_nbd_other	0.218
r_symmetry_xyhbond_nbd_refined	0.215
r_nbd_refined	0.206
r_xyhbond_nbd_refined	0.202
r_symmetry_nbd_other	0.186
r_nbtor_refined	0.177
r_symmetry_xyhbond_nbd_other	0.166
r_chiral_restr	0.09
r_symmetry_nbtor_other	0.087
r_metal_ion_refined	0.08
r_bond_refined_d	0.015
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_gen_planes_other	0.002