6QQ8

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100mM HEPES pH 7.0, 12% PEG8000, 100mM MgCl2

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.55

Symmetry
Space Group	P 21 21 21

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 6M		2014-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.976	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.46	46.82	99.9	0.999	24.07	7.1		39910			28.345

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.46	1.5	99.9		0.724	1.56	7.3

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	2WSO	1.46	46.81	37919	1991	99.82	0.16505	0.16335	0.19689	RANDOM	27.035

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]
-0.9			-1.21		2.11

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	57.676
r_scbond_other	57.649
r_dihedral_angle_2_deg	35.991
r_long_range_B_other	35.814
r_long_range_B_refined	35.185
r_scangle_other	31.072
r_dihedral_angle_4_deg	17.464
r_dihedral_angle_3_deg	12.189
r_mcbond_it	9.11
r_mcbond_other	9.071

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	57.676
r_scbond_other	57.649
r_dihedral_angle_2_deg	35.991
r_long_range_B_other	35.814
r_long_range_B_refined	35.185
r_scangle_other	31.072
r_dihedral_angle_4_deg	17.464
r_dihedral_angle_3_deg	12.189
r_mcbond_it	9.11
r_mcbond_other	9.071
r_mcangle_other	7.763
r_mcangle_it	7.754
r_dihedral_angle_1_deg	6.336
r_angle_refined_deg	1.546
r_angle_other_deg	0.743
r_chiral_restr	0.088
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
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