Experiment: 2VK2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		MALIC, MES, TRIS, BUFFER SYSTEM PH 6; 25% PEG 1.5K

Crystal Properties
Matthews coefficient	Solvent content
2.1	40

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	ADSC CCD		2006-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.2	50	91	0.07	22	6.1		78867		1.5

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	1.2	1.24	39		0.35	1.5	1.8

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 1DBP	1.2	50	74826	3946	91	0.179	0.178	0.19	RANDOM	9.94

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]
-0.29			0.19		0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.119
r_dihedral_angle_4_deg	13.867
r_dihedral_angle_3_deg	10.24
r_dihedral_angle_1_deg	5.116
r_scangle_it	1.747
r_scbond_it	1.217
r_angle_refined_deg	1.206
r_mcangle_it	1.051
r_angle_other_deg	1.006
r_mcbond_it	0.661

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.119
r_dihedral_angle_4_deg	13.867
r_dihedral_angle_3_deg	10.24
r_dihedral_angle_1_deg	5.116
r_scangle_it	1.747
r_scbond_it	1.217
r_angle_refined_deg	1.206
r_mcangle_it	1.051
r_angle_other_deg	1.006
r_mcbond_it	0.661
r_nbd_refined	0.2
r_nbd_other	0.178
r_nbtor_refined	0.167
r_symmetry_vdw_other	0.159
r_chiral_restr	0.128
r_nbtor_other	0.081
r_symmetry_vdw_refined	0.08
r_xyhbond_nbd_refined	0.077
r_symmetry_hbond_refined	0.057
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
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