Experiment: 2OHK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W50	PDB entry 1W50

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	20-22.5% (w/v) PEG 5000 monomethylether (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.09

Symmetry
Space Group	P 61 2 2

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 4		2002-09-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.93400	ESRF	ID14-1

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	49.2	99.7	0.086			27344	27344

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1W50	2.2	49.2	27344	27344	1374	99.66	0.224	0.221	0.279	RANDOM	29.635

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]
-0.15	-0.07		-0.15		0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.411
r_dihedral_angle_3_deg	15.184
r_dihedral_angle_4_deg	13.758
r_dihedral_angle_1_deg	7.215
r_angle_refined_deg	1.386
r_angle_other_deg	0.891
r_symmetry_vdw_other	0.244
r_nbd_other	0.21
r_nbd_refined	0.206
r_nbtor_refined	0.188

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.411
r_dihedral_angle_3_deg	15.184
r_dihedral_angle_4_deg	13.758
r_dihedral_angle_1_deg	7.215
r_angle_refined_deg	1.386
r_angle_other_deg	0.891
r_symmetry_vdw_other	0.244
r_nbd_other	0.21
r_nbd_refined	0.206
r_nbtor_refined	0.188
r_symmetry_vdw_refined	0.172
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.133
r_scangle_it	0.118
r_scbond_it	0.099
r_mcangle_it	0.098
r_nbtor_other	0.089
r_chiral_restr	0.085
r_mcbond_it	0.074
r_mcbond_other	0.03
r_xyhbond_nbd_other	0.028
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001