Experiment: 5BJO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	30% PEG 550 MME, 0.1 M Tris-HCl pH 8.05

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.94

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		2015-03-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.5498	ALS	5.0.2

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	2.35	50	99.1	32.1	11.3		7797

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	2.35	49.5	7797	886	98.97	0.18448	0.17961	0.22822	RANDOM	52.585

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]
1.17			-1.72		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	9.402
r_long_range_B_other	9.401
r_scangle_other	6.516
r_scbond_it	4.851
r_scbond_other	4.85
r_angle_other_deg	2.339
r_angle_refined_deg	1.905
r_chiral_restr	0.1
r_gen_planes_refined	0.019
r_bond_refined_d	0.009

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	9.402
r_long_range_B_other	9.401
r_scangle_other	6.516
r_scbond_it	4.851
r_scbond_other	4.85
r_angle_other_deg	2.339
r_angle_refined_deg	1.905
r_chiral_restr	0.1
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