Experiment: 1VK1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5	291	2.0M NaCl, 0.1M TRIS, pH 8.5, modified microbatch, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.25

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	MARMOSAIC 225 mm CCD		2003-12-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	80.5	0.04	34.3	2.4				-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.2	1.24	21.5		0.14	4.1	1.1

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	SINGLE WAVELENGTH ANOMALOUS SCATTERING	THROUGHOUT	1.2	55.9	63181	3374	83.4	0.166	0.165	0.175	RANDOM	14.7

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]
-0.38		-0.26	1.12		-1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.568
r_dihedral_angle_4_deg	13.897
r_dihedral_angle_3_deg	10.971
r_sphericity_free	6.374
r_dihedral_angle_1_deg	5.951
r_scangle_it	3.701
r_sphericity_bonded	3.239
r_mcangle_it	2.792
r_scbond_it	2.514
r_mcbond_it	1.991

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.568
r_dihedral_angle_4_deg	13.897
r_dihedral_angle_3_deg	10.971
r_sphericity_free	6.374
r_dihedral_angle_1_deg	5.951
r_scangle_it	3.701
r_sphericity_bonded	3.239
r_mcangle_it	2.792
r_scbond_it	2.514
r_mcbond_it	1.991
r_mcbond_other	1.79
r_rigid_bond_restr	1.301
r_angle_refined_deg	1.298
r_angle_other_deg	0.74
r_nbd_refined	0.223
r_symmetry_vdw_other	0.206
r_nbd_other	0.166
r_symmetry_hbond_refined	0.163
r_metal_ion_refined	0.162
r_xyhbond_nbd_refined	0.094
r_nbtor_other	0.085
r_chiral_restr	0.084
r_symmetry_vdw_refined	0.084
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1843
Nucleic Acid Atoms
Solvent Atoms	137
Heterogen Atoms	12