Experiment: 1V08

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		7.5		22% PEG 4000, 5% ISOPROPANOL, 0.1 M HEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.5

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				2001-02-15	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	1.95	29.8	96.6	0.072	6.9	3.3		92037

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	1.95	2.01	94		0.456	1.5	3.2

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	1.9	29.75	87352	4604	100	0.175	0.173	0.205	RANDOM	22.38

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]
-1.38			2.88		-1.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.98
r_scangle_it	2.341
r_scbond_it	1.413
r_angle_refined_deg	1.189
r_mcangle_it	0.908
r_angle_other_deg	0.895
r_mcbond_it	0.475
r_nbd_other	0.237
r_symmetry_hbond_refined	0.213
r_symmetry_vdw_other	0.206

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.98
r_scangle_it	2.341
r_scbond_it	1.413
r_angle_refined_deg	1.189
r_mcangle_it	0.908
r_angle_other_deg	0.895
r_mcbond_it	0.475
r_nbd_other	0.237
r_symmetry_hbond_refined	0.213
r_symmetry_vdw_other	0.206
r_nbd_refined	0.2
r_symmetry_vdw_refined	0.188
r_xyhbond_nbd_refined	0.178
r_chiral_restr	0.097
r_nbtor_other	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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