Experiment: 6H7J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M Hepes-NaOH pH7.5 and 21-24% PEG1500

Crystal Properties
Matthews coefficient	Solvent content
3.83	67.87

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 X 2M		2015-07-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.873	ESRF	ID23-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.78	41.38	98.5	5.1	9.1		46114

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.78	2.88

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	2H6X, 3P0G	2.8	41.38	28351	1439	64.88	0.28637	0.2848	0.31745	RANDOM	71.655

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]
-3.46			2.01		1.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.61
r_long_range_B_refined	14.865
r_long_range_B_other	14.865
r_dihedral_angle_4_deg	14.17
r_dihedral_angle_3_deg	11.795
r_mcangle_it	11.074
r_mcangle_other	11.073
r_scangle_other	10.776
r_mcbond_other	6.989
r_mcbond_it	6.988

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.61
r_long_range_B_refined	14.865
r_long_range_B_other	14.865
r_dihedral_angle_4_deg	14.17
r_dihedral_angle_3_deg	11.795
r_mcangle_it	11.074
r_mcangle_other	11.073
r_scangle_other	10.776
r_mcbond_other	6.989
r_mcbond_it	6.988
r_scbond_it	6.615
r_scbond_other	6.615
r_dihedral_angle_1_deg	4.872
r_angle_refined_deg	1.189
r_angle_other_deg	0.877
r_chiral_restr	0.061
r_bond_refined_d	0.008
r_bond_other_d	0.004
r_gen_planes_refined	0.004
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