Experiment: 6FWB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7.4	293	35% PEG 1000, 0.1M Hepes, 50mM Li2SO4

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.39

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 PILATUS3 2M		2017-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U1	1.07822	SSRF	BL17U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	1.79	57.13	98.8	12.7	7.1		147112

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	1.79	1.84	98.7		0.887	0.961	0.365	0.737	2.2	6.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.79	57.13	139387	7197	98.37	0.17244	0.17186	0.18317	RANDOM	33.842

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]
0.14		0.39	-0.52		0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.529
r_dihedral_angle_4_deg	20.235
r_dihedral_angle_3_deg	13.057
r_dihedral_angle_1_deg	6.263
r_long_range_B_refined	5.228
r_long_range_B_other	5.228
r_scangle_other	2.27
r_mcangle_it	1.699
r_mcangle_other	1.699
r_angle_refined_deg	1.556

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.529
r_dihedral_angle_4_deg	20.235
r_dihedral_angle_3_deg	13.057
r_dihedral_angle_1_deg	6.263
r_long_range_B_refined	5.228
r_long_range_B_other	5.228
r_scangle_other	2.27
r_mcangle_it	1.699
r_mcangle_other	1.699
r_angle_refined_deg	1.556
r_scbond_it	1.443
r_scbond_other	1.441
r_mcbond_it	1.048
r_mcbond_other	1.048
r_angle_other_deg	0.964
r_chiral_restr	0.094
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002
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