5OWS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3U9H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.65

Symmetry
Space Group	C 2 2 21

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 315r		2015-09-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.87260	ESRF	ID23-2

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	1.8	50	100	14.31	7.52		49798

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	3u9h	1.8	44.38	47308	2490	99.97	0.16834	0.16697	0.19398	RANDOM	30.103

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]
-0.31			-1.2		1.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.641
r_dihedral_angle_4_deg	16.484
r_dihedral_angle_3_deg	13.31
r_long_range_B_refined	6.391
r_long_range_B_other	6.39
r_dihedral_angle_1_deg	6.197
r_scangle_other	4.338
r_mcangle_it	2.823
r_mcangle_other	2.822
r_scbond_it	2.659

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.641
r_dihedral_angle_4_deg	16.484
r_dihedral_angle_3_deg	13.31
r_long_range_B_refined	6.391
r_long_range_B_other	6.39
r_dihedral_angle_1_deg	6.197
r_scangle_other	4.338
r_mcangle_it	2.823
r_mcangle_other	2.822
r_scbond_it	2.659
r_scbond_other	2.658
r_mcbond_it	1.902
r_mcbond_other	1.902
r_angle_refined_deg	1.435
r_angle_other_deg	0.919
r_chiral_restr	0.084
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.002
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