5USJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M Bis-Tris, 25% w/v PEG3350, pH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.75

Symmetry
Space Group	P 1

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 315	MIRRORS	2013-08-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.075	NSLS	X29A

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	1.95	73.65	92.5	0.058	9.5	1.9		70797		-3

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	1.95	2.02	75.5		0.337	2	1.9

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.94	73.65	67215	3545	92.11	0.17989	0.1768	0.23848	RANDOM	24.808

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]
0.15	0.25	0.15	-0.55	0.15	0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.323
r_dihedral_angle_4_deg	20.002
r_dihedral_angle_3_deg	14.514
r_long_range_B_refined	7.578
r_long_range_B_other	7.541
r_dihedral_angle_1_deg	6.122
r_scangle_other	5.238
r_mcangle_it	3.309
r_mcangle_other	3.309
r_scbond_other	3.258

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.323
r_dihedral_angle_4_deg	20.002
r_dihedral_angle_3_deg	14.514
r_long_range_B_refined	7.578
r_long_range_B_other	7.541
r_dihedral_angle_1_deg	6.122
r_scangle_other	5.238
r_mcangle_it	3.309
r_mcangle_other	3.309
r_scbond_other	3.258
r_scbond_it	3.257
r_mcbond_it	2.209
r_mcbond_other	2.209
r_angle_refined_deg	1.656
r_angle_other_deg	0.8
r_chiral_restr	0.098
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
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