6QQB

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

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.52

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	2.45	47.15	99.9	0.997	8.9	6.6		9048

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	2.45	2.51	100		0.749	2.08	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	2.45	47.15	8612	436	99.93	0.18192	0.17739	0.26592	RANDOM	55.258

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]
-3.19			-3.39		6.58

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	91.384
r_scbond_other	91.341
r_scangle_other	57.712
r_long_range_B_other	55.359
r_long_range_B_refined	55.25
r_dihedral_angle_2_deg	35.018
r_mcbond_it	33.715
r_mcbond_other	32.841
r_mcangle_other	29.802
r_mcangle_it	28.96

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	91.384
r_scbond_other	91.341
r_scangle_other	57.712
r_long_range_B_other	55.359
r_long_range_B_refined	55.25
r_dihedral_angle_2_deg	35.018
r_mcbond_it	33.715
r_mcbond_other	32.841
r_mcangle_other	29.802
r_mcangle_it	28.96
r_dihedral_angle_3_deg	14.599
r_dihedral_angle_4_deg	14.424
r_dihedral_angle_1_deg	6.213
r_angle_refined_deg	1.57
r_angle_other_deg	0.757
r_chiral_restr	0.076
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
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