Experiment: 8A9Q

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	292	.05M NaCl, 10% PEG 4000 and 0.05 Tris pH=8.0

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.57

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	100	PIXEL	DECTRIS PILATUS 6M		2022-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.97625	ESRF	ID30B

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	2	46.02	89.1	0.05816	0.08224	0.05186	0.945	18.11	1.5		74409			41.82

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	2	2.071	84.48		0.2589	0.3661	0.2589	0.86		1.4

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	6HSC	2	46.02	70736	3634	89.01	0.2228	0.22031	0.27066	RANDOM	39.111

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	-0.03	-0.08	0.69	-0.7	-0.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.696
r_dihedral_angle_4_deg	20.807
r_dihedral_angle_3_deg	17.088
r_dihedral_angle_1_deg	6.778
r_long_range_B_other	6.592
r_long_range_B_refined	6.591
r_scangle_other	5.182
r_mcangle_it	4.003
r_mcangle_other	4.003
r_scbond_it	3.416

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.696
r_dihedral_angle_4_deg	20.807
r_dihedral_angle_3_deg	17.088
r_dihedral_angle_1_deg	6.778
r_long_range_B_other	6.592
r_long_range_B_refined	6.591
r_scangle_other	5.182
r_mcangle_it	4.003
r_mcangle_other	4.003
r_scbond_it	3.416
r_scbond_other	3.411
r_mcbond_it	2.856
r_mcbond_other	2.853
r_angle_refined_deg	1.948
r_angle_other_deg	1.525
r_chiral_restr	0.096
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
r_bond_other_d	0.003
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded