Experiment: 8FW6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7M2N

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4.6	291	0.1 M Sodium Acetate pH 4.6 30% (v/v) PEG 400

Crystal Properties
Matthews coefficient	Solvent content
2.61	52.87

Symmetry
Space Group	P 31 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 PILATUS 200K		2019-03-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	2.34	50	100	0.175	0.181	14	13.8		32736			29.35

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.34	2.38	100		0.737	0.805	0.76	2.29	6.1

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	2.34	45.07	30951	1562	99.38	0.15601	0.15356	0.20598	RANDOM	33.609

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]
					-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.034
r_dihedral_angle_2_deg	11.642
r_long_range_B_other	7.048
r_long_range_B_refined	7.046
r_dihedral_angle_1_deg	6.927
r_scangle_other	5.389
r_mcangle_it	3.918
r_mcangle_other	3.918
r_scbond_it	3.583
r_scbond_other	3.582

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	15.034
r_dihedral_angle_2_deg	11.642
r_long_range_B_other	7.048
r_long_range_B_refined	7.046
r_dihedral_angle_1_deg	6.927
r_scangle_other	5.389
r_mcangle_it	3.918
r_mcangle_other	3.918
r_scbond_it	3.583
r_scbond_other	3.582
r_mcbond_it	2.706
r_mcbond_other	2.705
r_angle_refined_deg	1.466
r_angle_other_deg	0.465
r_chiral_restr	0.063
r_bond_other_d	0.012
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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