Experiment: 2VK3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V8F	PDB ENTRY 2V8F

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		2M AMMONIUM SULPHATE, 1M NACL, PH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.9	58

Symmetry
Space Group	P 41

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		2007-11-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A		EMBL/DESY, HAMBURG	BW7A

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	1.7	20	99	0.07	12.7	3.1		18939		-3	24

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	1.7	1.74	99.8		0.52	2.2	3.1

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 2V8F	1.7	17.45	17987	946	99	0.175	0.173	0.216	RANDOM	17.47

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]
					-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.112
r_dihedral_angle_4_deg	24.378
r_dihedral_angle_3_deg	14.35
r_scangle_it	7.733
r_dihedral_angle_1_deg	7.687
r_scbond_it	5.884
r_mcangle_it	3.217
r_mcbond_it	2.487
r_angle_refined_deg	1.838
r_angle_other_deg	1.095

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.112
r_dihedral_angle_4_deg	24.378
r_dihedral_angle_3_deg	14.35
r_scangle_it	7.733
r_dihedral_angle_1_deg	7.687
r_scbond_it	5.884
r_mcangle_it	3.217
r_mcbond_it	2.487
r_angle_refined_deg	1.838
r_angle_other_deg	1.095
r_symmetry_vdw_other	0.28
r_nbd_refined	0.224
r_nbd_other	0.222
r_symmetry_hbond_refined	0.191
r_nbtor_refined	0.188
r_symmetry_vdw_refined	0.185
r_xyhbond_nbd_refined	0.168
r_chiral_restr	0.124
r_nbtor_other	0.089
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.002
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