Experiment: 5BJP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	32.5% PEG 550 MME, 0.1 M Tris-HCl pH 8.05

Crystal Properties
Matthews coefficient	Solvent content
2.12	42.1

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	CCD	ADSC QUANTUM 315r		2015-04-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.1050	ALS	5.0.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.5	50	98.8	0.13	23.7	12.6		6468

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	SAD	THROUGHOUT	2.51	49.34	6468	720	98.68	0.19547	0.19067	0.23902	RANDOM	43.16

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]
-1.06			0.39		0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_other	7.921
r_long_range_B_refined	7.92
r_scangle_other	5.09
r_scbond_it	3.717
r_scbond_other	3.713
r_angle_other_deg	1.894
r_angle_refined_deg	1.878
r_chiral_restr	0.091
r_gen_planes_refined	0.019
r_bond_refined_d	0.009

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_other	7.921
r_long_range_B_refined	7.92
r_scangle_other	5.09
r_scbond_it	3.717
r_scbond_other	3.713
r_angle_other_deg	1.894
r_angle_refined_deg	1.878
r_chiral_restr	0.091
r_gen_planes_refined	0.019
r_bond_refined_d	0.009
r_bond_other_d	0.004
r_gen_planes_other	0.003
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded