Experiment: 1V02

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E1E	PDB ENTRY 1E1E

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		16% PEG-MONO-METHYL-ETHER 2000, 0.1 M TRIS PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.593	52

Symmetry
Space Group	P 31

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100				2003-01-15	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	1.9	39	98.6	0.068	8	4.3		291187

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	1.9	1.97	89.6		0.339	2.1	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 1E1E	1.8	30	276371	14720	98.6	0.173	0.172	0.21	RANDOM	31.02

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]
0.89	0.44		0.89		-1.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.717
r_scangle_it	2.349
r_mcangle_it	1.854
r_scbond_it	1.572
r_angle_refined_deg	1.336
r_mcbond_it	1.089
r_symmetry_hbond_refined	0.311
r_symmetry_vdw_refined	0.298
r_xyhbond_nbd_refined	0.275
r_nbd_refined	0.265

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.717
r_scangle_it	2.349
r_mcangle_it	1.854
r_scbond_it	1.572
r_angle_refined_deg	1.336
r_mcbond_it	1.089
r_symmetry_hbond_refined	0.311
r_symmetry_vdw_refined	0.298
r_xyhbond_nbd_refined	0.275
r_nbd_refined	0.265
r_chiral_restr	0.105
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
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_refined
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