1VK4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	7	277	TRIS pH 7, 15% Ethanol , pH 7.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.46

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 QUANTUM 315		2004-04-09	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.939244, 0.979414, 0.979121	SSRL	BL9-1

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	1.91	19.77	89.4	0.066	27.3	12.6		20420			27.8

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	1.91	2.02	58		0.209	9.4	8.1	1885

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	MAD	THROUGHOUT	1.91	19.77	19333	1038	89.4	0.17007	0.1676	0.21938	RANDOM	20.243

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]
0.27			-0.72		0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	8.508
r_dihedral_angle_1_deg	6.17
r_scbond_it	5.713
r_mcangle_it	3.663
r_mcbond_it	2.074
r_angle_refined_deg	1.542
r_angle_other_deg	0.873
r_symmetry_vdw_other	0.31
r_nbd_other	0.244
r_nbd_refined	0.208

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	8.508
r_dihedral_angle_1_deg	6.17
r_scbond_it	5.713
r_mcangle_it	3.663
r_mcbond_it	2.074
r_angle_refined_deg	1.542
r_angle_other_deg	0.873
r_symmetry_vdw_other	0.31
r_nbd_other	0.244
r_nbd_refined	0.208
r_symmetry_vdw_refined	0.16
r_xyhbond_nbd_refined	0.157
r_symmetry_hbond_refined	0.101
r_chiral_restr	0.097
r_nbtor_other	0.084
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_gen_planes_other	0.005
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2212
Nucleic Acid Atoms
Solvent Atoms	193
Heterogen Atoms