Experiment: 2V8S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		UNCOMPLEXED STRUCTURES

Crystal Properties
Matthews coefficient	Solvent content
2.2	43.75

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	MARRESEARCH		2006-07-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	2.2	19.9	97.8	0.07	18.7	5.2		11925

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	2.2	2.33	89.9		0.36	4.5	5.2

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	UNCOMPLEXED STRUCTURES	2.22	19.55	11579	591	97.1	0.201	0.196	0.284	RANDOM	33.79

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]
0.14		0.06	-0.05		-0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.486
r_dihedral_angle_3_deg	21.248
r_dihedral_angle_4_deg	20.24
r_dihedral_angle_1_deg	7.25
r_scangle_it	4.871
r_scbond_it	3.337
r_mcangle_it	2.157
r_angle_refined_deg	2.046
r_mcbond_it	1.341
r_nbtor_refined	0.298

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.486
r_dihedral_angle_3_deg	21.248
r_dihedral_angle_4_deg	20.24
r_dihedral_angle_1_deg	7.25
r_scangle_it	4.871
r_scbond_it	3.337
r_mcangle_it	2.157
r_angle_refined_deg	2.046
r_mcbond_it	1.341
r_nbtor_refined	0.298
r_symmetry_vdw_refined	0.262
r_symmetry_hbond_refined	0.236
r_nbd_refined	0.227
r_xyhbond_nbd_refined	0.216
r_chiral_restr	0.154
r_bond_refined_d	0.025
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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