Experiment: 5E0K

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		297	16-20 % PEG3350 and 0.15-0.2 M Na citrate

Crystal Properties
Matthews coefficient	Solvent content
3.51	65.01

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	PSI PILATUS 6M		2015-03-25	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	2.76	40	99.3	8	6.7		150514

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	2.76	2.81	93.7		0.6	5.3

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	2.76	39.91	142144	7313	98.55	0.20594	0.20432	0.23774	RANDOM	69.078

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]
-0.34			0.18		0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.124
r_dihedral_angle_4_deg	15.542
r_dihedral_angle_3_deg	13.895
r_dihedral_angle_1_deg	5.543
r_long_range_B_refined	2.421
r_long_range_B_other	2.421
r_angle_refined_deg	1.172
r_angle_other_deg	0.886
r_mcangle_it	0.584
r_mcangle_other	0.583

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.124
r_dihedral_angle_4_deg	15.542
r_dihedral_angle_3_deg	13.895
r_dihedral_angle_1_deg	5.543
r_long_range_B_refined	2.421
r_long_range_B_other	2.421
r_angle_refined_deg	1.172
r_angle_other_deg	0.886
r_mcangle_it	0.584
r_mcangle_other	0.583
r_scangle_other	0.43
r_mcbond_it	0.317
r_mcbond_other	0.317
r_scbond_it	0.239
r_scbond_other	0.222
r_chiral_restr	0.061
r_bond_refined_d	0.005
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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