Experiment: 2OYL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OSW	PDB ENTRY 2OSW

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	20% (w/v) PEG 3350; 0.175 M NaCl; 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.2

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	ADSC QUANTUM 315		2005-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9796	ALS	8.2.2

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	1.8	66	100	0.069	0.069	8.1	7.3		85295			19.018

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	1.8	1.9	100		0.39	0.39	2	7.2	12409

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	PDB ENTRY 2OSW	1.8	53.15	85266	4295	99.99	0.175	0.174	0.205	RANDOM	13.838

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]
1.04		-0.04	0.54		-1.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.54
r_dihedral_angle_3_deg	11.711
r_dihedral_angle_4_deg	11.081
r_dihedral_angle_1_deg	5.88
r_scangle_it	1.701
r_angle_refined_deg	1.111
r_scbond_it	1.103
r_angle_other_deg	0.869
r_mcangle_it	0.815
r_mcbond_it	0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.54
r_dihedral_angle_3_deg	11.711
r_dihedral_angle_4_deg	11.081
r_dihedral_angle_1_deg	5.88
r_scangle_it	1.701
r_angle_refined_deg	1.111
r_scbond_it	1.103
r_angle_other_deg	0.869
r_mcangle_it	0.815
r_mcbond_it	0.46
r_symmetry_vdw_other	0.22
r_nbd_refined	0.194
r_nbd_other	0.193
r_symmetry_vdw_refined	0.179
r_nbtor_refined	0.176
r_mcbond_other	0.146
r_symmetry_hbond_refined	0.114
r_metal_ion_refined	0.111
r_xyhbond_nbd_refined	0.11
r_nbtor_other	0.085
r_chiral_restr	0.064
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001