Experiment: 2OF0

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
2.97	58.53

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		2002-10-24	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)	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	38.2				26905	24904

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 1W50	2.25	38.19	23631	1278	97.33	0.223	0.22	0.28	RANDOM	36.407

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]
-0.37	-0.19		-0.37		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.126
r_dihedral_angle_3_deg	14.774
r_dihedral_angle_4_deg	12.739
r_dihedral_angle_1_deg	6.986
r_angle_refined_deg	1.407
r_angle_other_deg	0.89
r_symmetry_vdw_other	0.251
r_nbd_other	0.204
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.188

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.126
r_dihedral_angle_3_deg	14.774
r_dihedral_angle_4_deg	12.739
r_dihedral_angle_1_deg	6.986
r_angle_refined_deg	1.407
r_angle_other_deg	0.89
r_symmetry_vdw_other	0.251
r_nbd_other	0.204
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.188
r_nbtor_refined	0.185
r_xyhbond_nbd_refined	0.147
r_symmetry_hbond_refined	0.113
r_nbtor_other	0.089
r_scangle_it	0.089
r_chiral_restr	0.079
r_mcangle_it	0.076
r_scbond_it	0.073
r_mcbond_it	0.055
r_mcbond_other	0.021
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001