Experiment: 2OHU

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
2.83	56.49

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	IMAGE PLATE	RIGAKU RAXIS IV		2004-01-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU300	1.54180

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	2.35	37.78	98.3	0.081			21939	21939

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 1W50	2.35	37.78	21939	21939	1128	98.29	0.198	0.198	0.195	0.248	RANDOM	36.048

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]
-0.74	-0.37		-0.74		1.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.628
r_dihedral_angle_4_deg	17.914
r_dihedral_angle_3_deg	15.831
r_dihedral_angle_1_deg	6.82
r_angle_refined_deg	1.409
r_angle_other_deg	0.893
r_nbd_other	0.206
r_symmetry_vdw_refined	0.205
r_symmetry_vdw_other	0.201
r_nbd_refined	0.193

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.628
r_dihedral_angle_4_deg	17.914
r_dihedral_angle_3_deg	15.831
r_dihedral_angle_1_deg	6.82
r_angle_refined_deg	1.409
r_angle_other_deg	0.893
r_nbd_other	0.206
r_symmetry_vdw_refined	0.205
r_symmetry_vdw_other	0.201
r_nbd_refined	0.193
r_symmetry_hbond_refined	0.193
r_nbtor_refined	0.186
r_xyhbond_nbd_refined	0.156
r_nbtor_other	0.088
r_scangle_it	0.084
r_chiral_restr	0.082
r_scbond_it	0.069
r_mcangle_it	0.068
r_mcbond_it	0.047
r_mcbond_other	0.018
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001