Experiment: 1W3I

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W37	PDB ENTRY 1W37

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.1M HEPES PH6, 13% PEG4000, 8% ISOPROPANOL, pH 6.00

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.9

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		2003-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		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	1.7	39.8	98.9	0.07	5.6	3.3		157939		2	18.74

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	1.7	1.79	98.9		0.2	3.6	3.4

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 1W37	1.7	40	142220	15718	98.8	0.179	0.176	0.211	RANDOM	19.9

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]
-1.639			1.799		-0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.187
r_scangle_it	4.738
r_scbond_it	2.924
r_mcangle_it	1.595
r_angle_refined_deg	1.587
r_mcbond_it	0.9
r_nbtor_refined	0.317
r_symmetry_vdw_refined	0.285
r_nbd_refined	0.206
r_xyhbond_nbd_refined	0.146

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.187
r_scangle_it	4.738
r_scbond_it	2.924
r_mcangle_it	1.595
r_angle_refined_deg	1.587
r_mcbond_it	0.9
r_nbtor_refined	0.317
r_symmetry_vdw_refined	0.285
r_nbd_refined	0.206
r_xyhbond_nbd_refined	0.146
r_symmetry_hbond_refined	0.131
r_chiral_restr	0.109
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_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