Experiment: 1W57

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W55	PDB ENTRY 1W55

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				35 % ETHYLENE GLYCOL

Crystal Properties
Matthews coefficient	Solvent content
3.2	62.2

Symmetry
Space Group	P 63 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	160	CCD	ADSC CCD	TOROIDAL MIRROR	2002-06-21	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	2.3	20	100	0.09	41.7	31.4		367588			81.4

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	3.1	3.21	100		0.52	8.4

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 1W55	3.09	95.35	367588	509	100	0.221	0.217	0.295	RANDOM	38.71

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]
4.789	2.394		4.789		-7.183

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.787
r_scbond_it	2.462
r_angle_refined_deg	2.128
r_angle_other_deg	2.124
r_mcangle_it	2.007
r_mcbond_it	1.134
r_symmetry_vdw_other	0.368
r_symmetry_hbond_refined	0.316
r_nbd_other	0.268
r_symmetry_vdw_refined	0.238

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.787
r_scbond_it	2.462
r_angle_refined_deg	2.128
r_angle_other_deg	2.124
r_mcangle_it	2.007
r_mcbond_it	1.134
r_symmetry_vdw_other	0.368
r_symmetry_hbond_refined	0.316
r_nbd_other	0.268
r_symmetry_vdw_refined	0.238
r_nbd_refined	0.232
r_nbtor_refined	0.201
r_xyhbond_nbd_refined	0.193
r_chiral_restr	0.142
r_nbtor_other	0.105
r_bond_refined_d	0.038
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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