5OA0

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XYS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Rservoir contained .0.1 M MgCl2, 25% PEG 3350. Protein buffer 50 mM tris, 250 mM NaCl, 0.5 mM strychnine. Cryo 30 % glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.8

Symmetry
Space Group	P 32

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	PIXEL	DECTRIS PILATUS 6M-F		2015-03-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91739	Diamond	I04-1

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	2.6	37.43	99	0.131	9.1	5.3		35443			35.22

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.72	95.5		0.719	0.601	2.2	5.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	2xys	2.6	37.43	33722	1676	99.02	0.19013	0.18827	0.22705	RANDOM	49.983

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]
1.65	0.82		1.65		-5.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.518
r_dihedral_angle_4_deg	17.462
r_dihedral_angle_3_deg	14.622
r_long_range_B_refined	7.78
r_long_range_B_other	7.78
r_dihedral_angle_1_deg	6.531
r_scangle_other	5.542
r_mcangle_it	5.089
r_mcangle_other	5.089
r_scbond_it	3.495

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.518
r_dihedral_angle_4_deg	17.462
r_dihedral_angle_3_deg	14.622
r_long_range_B_refined	7.78
r_long_range_B_other	7.78
r_dihedral_angle_1_deg	6.531
r_scangle_other	5.542
r_mcangle_it	5.089
r_mcangle_other	5.089
r_scbond_it	3.495
r_scbond_other	3.495
r_mcbond_it	3.24
r_mcbond_other	3.23
r_angle_refined_deg	1.422
r_angle_other_deg	0.916
r_chiral_restr	0.072
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
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