Experiment: 4WQ5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES pH 7.5, 26% PEG4000, 0.3 M Lithium Sulfate and 0.1 Sodium Acetate

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.49

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	173	PIXEL	DECTRIS PILATUS 6M		2012-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1	0.999	SOLEIL	PROXIMA 1

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	2.33	50	96	13.06	3.34		48866

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	2.33	42.62	48069	2530	95.87	0.1825	0.17981	0.23323	RANDOM	40.55

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]
-0.02	0.13	-0.13	0.74	0.76	-1.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.579
r_dihedral_angle_4_deg	17.065
r_dihedral_angle_3_deg	13.233
r_long_range_B_refined	7.752
r_long_range_B_other	7.752
r_scangle_other	6.585
r_dihedral_angle_1_deg	5.199
r_scbond_it	5.047
r_scbond_other	5.047
r_mcangle_it	4.908

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.579
r_dihedral_angle_4_deg	17.065
r_dihedral_angle_3_deg	13.233
r_long_range_B_refined	7.752
r_long_range_B_other	7.752
r_scangle_other	6.585
r_dihedral_angle_1_deg	5.199
r_scbond_it	5.047
r_scbond_other	5.047
r_mcangle_it	4.908
r_mcangle_other	4.908
r_mcbond_it	3.816
r_mcbond_other	3.804
r_angle_other_deg	1.348
r_angle_refined_deg	1.313
r_chiral_restr	0.073
r_gen_planes_refined	0.016
r_gen_planes_other	0.013
r_bond_refined_d	0.012
r_bond_other_d	0.008
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