6QKK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XYS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293	Reservoir: 0.2 M NaCl, 0.1 M Phosphate/citrate pH 4.2 12% PEG 8000 Buffer: 50 mM Tris, 250 mM NaCl pH 7.5 Protein concentration 4 mg/ml Microseeded

Crystal Properties
Matthews coefficient	Solvent content
3.39	63.68

Symmetry
Space Group	C 1 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 6M-F		2017-07-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.968580	Diamond	I24

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	2.2	48.88	99.9	0.172	0.95	6.6	3.4		177603			15.5

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	2.2	2.24	98.4		0.888	0.43	2	3.4

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	2XYS	2.2	48.88	168732	8867	99.92	0.2002	0.19872	0.22828	RANDOM	18.569

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]
-2.4		-0.61	2.37		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.634
r_dihedral_angle_4_deg	17.576
r_dihedral_angle_1_deg	17.316
r_dihedral_angle_3_deg	12.72
r_long_range_B_refined	3.84
r_long_range_B_other	3.762
r_mcangle_other	1.784
r_mcangle_it	1.783
r_scangle_other	1.743
r_scbond_it	0.979

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.634
r_dihedral_angle_4_deg	17.576
r_dihedral_angle_1_deg	17.316
r_dihedral_angle_3_deg	12.72
r_long_range_B_refined	3.84
r_long_range_B_other	3.762
r_mcangle_other	1.784
r_mcangle_it	1.783
r_scangle_other	1.743
r_scbond_it	0.979
r_scbond_other	0.979
r_mcbond_it	0.976
r_mcbond_other	0.976
r_angle_refined_deg	0.97
r_angle_other_deg	0.354
r_chiral_restr	0.045
r_bond_refined_d	0.005
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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