Experiment: 1W0G

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W0E	PDB ENTRY 1W0E

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		0.1M HEPES PH 7.5, 0.025M NACL, 7.5% (V/V) ISOPROPANOL, 10

Crystal Properties
Matthews coefficient	Solvent content
2.4	47.6

Symmetry
Space Group	I 2 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 4		2003-11-26	M	SINGLE WAVELENGTH

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

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	2.74	40	94.7	0.04	10.8	2.8		13241

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.74	2.89	97.1		0.308	2.5	2.7

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 1W0E	2.73	81.65	12577	689	93.9	0.238	0.234	0.318	RANDOM	78.73

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]
-0.36			0.63		-0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.691
r_dihedral_angle_3_deg	20.273
r_dihedral_angle_4_deg	17.719
r_dihedral_angle_1_deg	9.32
r_scangle_it	4.382
r_mcangle_it	4.282
r_mcbond_it	3.392
r_scbond_it	3.315
r_angle_refined_deg	1.753
r_angle_other_deg	1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.691
r_dihedral_angle_3_deg	20.273
r_dihedral_angle_4_deg	17.719
r_dihedral_angle_1_deg	9.32
r_scangle_it	4.382
r_mcangle_it	4.282
r_mcbond_it	3.392
r_scbond_it	3.315
r_angle_refined_deg	1.753
r_angle_other_deg	1.05
r_mcbond_other	0.913
r_nbd_refined	0.27
r_nbd_other	0.205
r_nbtor_refined	0.204
r_symmetry_vdw_refined	0.181
r_xyhbond_nbd_refined	0.178
r_symmetry_vdw_other	0.171
r_chiral_restr	0.123
r_xyhbond_nbd_other	0.123
r_nbtor_other	0.092
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded