Experiment: 5OSW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5ORI

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	283	Jeffamine ED2001, Citric buffer pH 5, 0.01M BaCl2

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.41

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	100	CCD	MARMOSAIC 225 mm CCD	mirrors	2014-09-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.9184	BESSY	14.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.78	50	98.7	0.059	0.999	20.16	7.12		57982

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	1.78	1.88	95.4		0.951	0.634	2.3	6.65

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	5ORI	1.78	50.01	56794	1188	98.74	0.17995	0.17866	0.24075	RANDOM	41.856

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]
-0.89			1.38		-0.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.077
r_sphericity_free	22.323
r_dihedral_angle_4_deg	19.165
r_dihedral_angle_3_deg	16.478
r_sphericity_bonded	11.695
r_rigid_bond_restr	8.389
r_dihedral_angle_1_deg	6.094
r_long_range_B_refined	5.015
r_scbond_it	4.66
r_mcangle_it	3.916

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.077
r_sphericity_free	22.323
r_dihedral_angle_4_deg	19.165
r_dihedral_angle_3_deg	16.478
r_sphericity_bonded	11.695
r_rigid_bond_restr	8.389
r_dihedral_angle_1_deg	6.094
r_long_range_B_refined	5.015
r_scbond_it	4.66
r_mcangle_it	3.916
r_mcbond_it	3.377
r_angle_refined_deg	1.926
r_chiral_restr	0.136
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other