Experiment: 1O96

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9		SATURATED SODIUM CITRATE, pH 9.00

Crystal Properties
Matthews coefficient	Solvent content
3.3	62.71

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			2002-05-15	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	3.1	20	98.6	0.091	9.5	3		58411

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	3.2	98.5		0.301	2.1	2.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	3.1	19.92	56199	2989	100	0.215	0.212	0.278	RANDOM	55.11

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]
-2.66			4.75		-2.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.36
r_dihedral_angle_4_deg	22.956
r_dihedral_angle_3_deg	21.045
r_dihedral_angle_1_deg	8.933
r_scangle_it	7.078
r_scbond_it	4.306
r_angle_refined_deg	2.813
r_mcangle_it	2.376
r_mcbond_it	1.219
r_symmetry_vdw_refined	0.388

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.36
r_dihedral_angle_4_deg	22.956
r_dihedral_angle_3_deg	21.045
r_dihedral_angle_1_deg	8.933
r_scangle_it	7.078
r_scbond_it	4.306
r_angle_refined_deg	2.813
r_mcangle_it	2.376
r_mcbond_it	1.219
r_symmetry_vdw_refined	0.388
r_nbd_refined	0.278
r_xyhbond_nbd_refined	0.193
r_chiral_restr	0.164
r_symmetry_hbond_refined	0.14
r_bond_refined_d	0.032
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_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