Experiment: 1OE6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		NATIVE STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
2.88	56.6

Symmetry
Space Group	C 1 2 1

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		2002-11-15	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	2.65	50	99.4	0.092	6.3	4.1		20624

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	2.65	2.79	96		0.438	1.6	3.9

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	NATIVE STRUCTURE	2.65	69.01	19561	1063	99.4	0.157	0.154	0.218	RANDOM	44.55

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]
1.72		2.3	-0.08		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	9.143
r_scangle_it	8.203
r_scbond_it	5.112
r_angle_refined_deg	4.073
r_angle_other_deg	3.405
r_mcangle_it	3.316
r_mcbond_it	1.836
r_nbd_refined	0.315
r_nbd_other	0.298
r_xyhbond_nbd_refined	0.296

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	9.143
r_scangle_it	8.203
r_scbond_it	5.112
r_angle_refined_deg	4.073
r_angle_other_deg	3.405
r_mcangle_it	3.316
r_mcbond_it	1.836
r_nbd_refined	0.315
r_nbd_other	0.298
r_xyhbond_nbd_refined	0.296
r_symmetry_vdw_other	0.277
r_chiral_restr	0.212
r_symmetry_vdw_refined	0.162
r_nbtor_other	0.127
r_symmetry_hbond_refined	0.095
r_bond_refined_d	0.051
r_gen_planes_refined	0.018
r_gen_planes_other	0.012
r_bond_other_d	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