1W88

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W85	PDB ENTRY 1W85

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		15% PEG 4000, 0.2M IMIDAZOLE MALATE PH5, pH 5.00

Crystal Properties
Matthews coefficient	Solvent content
2.5	49.6

Symmetry
Space Group	P 21 21 21

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 CCD		2004-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.1	20	100	0.08	32.4	9.4		176574

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	2.1	2.17	100		0.82	7.1	9.4

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 1W85	2.3	19.98	128160	6705	100	0.202	0.199	0.262	RANDOM	41.15

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]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.643
r_dihedral_angle_4_deg	15.736
r_dihedral_angle_3_deg	15.49
r_dihedral_angle_1_deg	7.074
r_scangle_it	4.246
r_mcangle_it	3.332
r_scbond_it	2.929
r_mcbond_it	2.281
r_angle_refined_deg	1.209
r_nbtor_refined	0.304

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.643
r_dihedral_angle_4_deg	15.736
r_dihedral_angle_3_deg	15.49
r_dihedral_angle_1_deg	7.074
r_scangle_it	4.246
r_mcangle_it	3.332
r_scbond_it	2.929
r_mcbond_it	2.281
r_angle_refined_deg	1.209
r_nbtor_refined	0.304
r_symmetry_hbond_refined	0.225
r_nbd_refined	0.198
r_symmetry_vdw_refined	0.188
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.083
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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