5BV5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.25	298	0.1 M Tris-HCl, 5 % PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.45

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2014-07-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9795	SSRL	BL12-2

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	2.7	50	98.5	10.7	3.3		40139

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	2.7		97.6		1.6	3.1

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	2.7	50	40139	2146	97.8	0.24038	0.23849	0.27673	RANDOM	64.526

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]
-0.8		-0.15	-0.12		0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.032
r_dihedral_angle_4_deg	15.265
r_dihedral_angle_3_deg	14.134
r_dihedral_angle_1_deg	4.557
r_long_range_B_refined	2.283
r_long_range_B_other	2.283
r_mcangle_it	1.036
r_mcangle_other	1.036
r_angle_refined_deg	0.852
r_scangle_other	0.801

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.032
r_dihedral_angle_4_deg	15.265
r_dihedral_angle_3_deg	14.134
r_dihedral_angle_1_deg	4.557
r_long_range_B_refined	2.283
r_long_range_B_other	2.283
r_mcangle_it	1.036
r_mcangle_other	1.036
r_angle_refined_deg	0.852
r_scangle_other	0.801
r_angle_other_deg	0.643
r_mcbond_it	0.554
r_mcbond_other	0.554
r_scbond_it	0.47
r_scbond_other	0.47
r_chiral_restr	0.046
r_bond_refined_d	0.003
r_gen_planes_refined	0.003
r_bond_other_d	0.002
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