6QQA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	15% PEG 8000, 0.1M MGCL2, 0.1 M HEPES PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.67

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	293	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	1.66	47.24	100	0.998	15.43	7.3		28306			33.132

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	1.66	1.7	100		0.753		7.4

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	1.66	47.23	26893	1414	99.93	0.13709	0.13547	0.16713	RANDOM	34.303

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]
-1.1			-0.48		1.57

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	66.762
r_scbond_other	66.73
r_long_range_B_other	50.346
r_long_range_B_refined	50.1
r_scangle_other	44.007
r_dihedral_angle_2_deg	35.972
r_mcbond_it	33.729
r_mcbond_other	33.682
r_mcangle_other	22.106
r_mcangle_it	22.047

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	66.762
r_scbond_other	66.73
r_long_range_B_other	50.346
r_long_range_B_refined	50.1
r_scangle_other	44.007
r_dihedral_angle_2_deg	35.972
r_mcbond_it	33.729
r_mcbond_other	33.682
r_mcangle_other	22.106
r_mcangle_it	22.047
r_dihedral_angle_3_deg	13.244
r_dihedral_angle_4_deg	10.857
r_dihedral_angle_1_deg	6.508
r_angle_refined_deg	1.537
r_angle_other_deg	0.765
r_chiral_restr	0.093
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