5U2S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4RQ7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	295	50 MM IMIDAZOLE, 350 MM SODIUM ACETATE, 17% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.75

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	295	CCD	RAYONIX MX225HE		2014-12-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.97931	APS	31-ID

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	2.2	44.03	99.9	0.16	6.2	3.6		23005

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	2.27	100		0.442	4.6	3.4

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	4RQ7	2.3	44.03	19157	997	99.9	0.233	0.23	0.284	RANDOM	39.93

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]
0.09		-0.03	0.03		-0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.845
r_dihedral_angle_4_deg	17.52
r_dihedral_angle_3_deg	16.39
r_long_range_B_refined	7.219
r_long_range_B_other	7.208
r_dihedral_angle_1_deg	6.257
r_mcangle_it	4.404
r_mcangle_other	4.404
r_scangle_other	3.975
r_mcbond_it	2.695

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.845
r_dihedral_angle_4_deg	17.52
r_dihedral_angle_3_deg	16.39
r_long_range_B_refined	7.219
r_long_range_B_other	7.208
r_dihedral_angle_1_deg	6.257
r_mcangle_it	4.404
r_mcangle_other	4.404
r_scangle_other	3.975
r_mcbond_it	2.695
r_mcbond_other	2.664
r_scbond_it	2.493
r_scbond_other	2.492
r_angle_refined_deg	1.476
r_angle_other_deg	0.946
r_chiral_restr	0.079
r_bond_refined_d	0.01
r_bond_other_d	0.007
r_gen_planes_refined	0.006
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