5GUK

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM Tris HCl pH 7.0, 1M sodium citrate tribasic, 200mM NaCl

Crystal Properties
Matthews coefficient	Solvent content
1.92	36.04

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	95	CCD	ADSC QUANTUM 270		2014-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NE3A	1	Photon Factory	AR-NE3A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	69.32	100	0.117	21.8	7		27009

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.03			0.521

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	69.32	25558	1307	99.43	0.19448	0.19235	0.23523	RANDOM	32.729

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]
-0.01			0.02		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.007
r_dihedral_angle_4_deg	21.773
r_dihedral_angle_3_deg	15.308
r_dihedral_angle_1_deg	6.333
r_long_range_B_other	6.07
r_long_range_B_refined	6.068
r_scangle_other	4.94
r_scbond_it	3.268
r_scbond_other	3.267
r_mcangle_it	3.208

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.007
r_dihedral_angle_4_deg	21.773
r_dihedral_angle_3_deg	15.308
r_dihedral_angle_1_deg	6.333
r_long_range_B_other	6.07
r_long_range_B_refined	6.068
r_scangle_other	4.94
r_scbond_it	3.268
r_scbond_other	3.267
r_mcangle_it	3.208
r_mcangle_other	3.207
r_mcbond_it	2.411
r_mcbond_other	2.401
r_angle_refined_deg	1.678
r_angle_other_deg	0.991
r_chiral_restr	0.095
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
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