Experiment: 2V6O

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1H6V	PDB ENTRY 1H6V

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.2		22% PEG 3350, 0.1M HEPES PH 7.2, 0.2M NANO3, 5MM DTT

Crystal Properties
Matthews coefficient	Solvent content
3.3	62.6

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	MARRESEARCH		2007-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1		BESSY	14.1

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	2.2	20	97.1	0.12	9.3	3.2		39579		2	27.5

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	2.26	95.4		0.34	5.2	3.4

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 1H6V	2.2	19.92	36440	1916	97.1	0.191	0.188	0.252	RANDOM	25.86

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]
0.12		0.14	0.2		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.709
r_dihedral_angle_4_deg	17.648
r_dihedral_angle_1_deg	14.987
r_dihedral_angle_3_deg	14.607
r_scangle_it	4.073
r_scbond_it	2.977
r_angle_refined_deg	2.054
r_mcangle_it	1.813
r_mcbond_it	1.238
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.709
r_dihedral_angle_4_deg	17.648
r_dihedral_angle_1_deg	14.987
r_dihedral_angle_3_deg	14.607
r_scangle_it	4.073
r_scbond_it	2.977
r_angle_refined_deg	2.054
r_mcangle_it	1.813
r_mcbond_it	1.238
r_nbtor_refined	0.309
r_xyhbond_nbd_refined	0.264
r_nbd_refined	0.231
r_symmetry_vdw_refined	0.2
r_chiral_restr	0.173
r_symmetry_hbond_refined	0.117
r_bond_refined_d	0.024
r_gen_planes_refined	0.01
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