Experiment: 2OY2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BZS	pdb entry 1BZS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1M Tris-HCl, 20% PEG3350, 200mM acetohydroxamic acid, 0.2M MgCl2, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.31

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	100	CCD	MARRESEARCH	Fixed exit double crystal Si [111], horizontally focussing	2006-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A		EMBL/DESY, HAMBURG	BW7A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.5	38.75	100	0.082	0.082	6.6	6.7	55607	55607			10.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.5	1.58	100		0.314	0.314	2.2	6	8108

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1BZS	1.5	38.75	50507	50507	5098	100	0.1664	0.1664	0.16375	0.19237	RANDOM	12.388

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]
-0.14		-0.05	-0.35		0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.625
r_dihedral_angle_4_deg	16.734
r_dihedral_angle_3_deg	12.546
r_dihedral_angle_1_deg	5.785
r_scangle_it	2.815
r_sphericity_free	2.587
r_scbond_it	2.291
r_rigid_bond_restr	2.179
r_sphericity_bonded	1.716
r_mcangle_it	1.275

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.625
r_dihedral_angle_4_deg	16.734
r_dihedral_angle_3_deg	12.546
r_dihedral_angle_1_deg	5.785
r_scangle_it	2.815
r_sphericity_free	2.587
r_scbond_it	2.291
r_rigid_bond_restr	2.179
r_sphericity_bonded	1.716
r_mcangle_it	1.275
r_angle_refined_deg	1.119
r_mcbond_it	0.762
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.255
r_nbd_refined	0.193
r_xyhbond_nbd_refined	0.128
r_symmetry_hbond_refined	0.115
r_metal_ion_refined	0.088
r_chiral_restr	0.081
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other