6QQ9

X-RAY DIFFRACTION

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

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.3

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	1.82	46.99	99.9	1	28.23	6.8		21133			38.708

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	1.82	1.87	100		0.726	2.05	7.3

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		THROUGHOUT	1.82	46.99	20075	1059	99.81	0.15432	0.15214	0.19519	RANDOM	33.889

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]
-0.79			-1.13		1.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.68
r_dihedral_angle_3_deg	12.45
r_dihedral_angle_4_deg	10.093
r_long_range_B_refined	7.134
r_long_range_B_other	7.051
r_dihedral_angle_1_deg	6.113
r_scangle_other	3.891
r_mcangle_it	2.899
r_mcangle_other	2.88
r_scbond_it	2.488

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.68
r_dihedral_angle_3_deg	12.45
r_dihedral_angle_4_deg	10.093
r_long_range_B_refined	7.134
r_long_range_B_other	7.051
r_dihedral_angle_1_deg	6.113
r_scangle_other	3.891
r_mcangle_it	2.899
r_mcangle_other	2.88
r_scbond_it	2.488
r_scbond_other	2.473
r_mcbond_it	1.947
r_mcbond_other	1.947
r_angle_refined_deg	1.382
r_angle_other_deg	0.703
r_chiral_restr	0.079
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
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