1VKP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	297	10 mg/ml protein, 18% PEG 4000, 8% ethylene glycol, 100 mM MOPS, Vapor diffusion, hanging drop, pH 7.00, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.78

Symmetry
Space Group	P 1 21 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	MAR CCD 165 mm	RH MIRROR	2004-04-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 32-ID		APS	32-ID

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	1.53	25	98.2	0.091	11.69	7.9		127993

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)
	1.53	1.58	96.3		0.322	3.23	6.4

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	SAD	THROUGHOUT	1.53	19.88	113920	6038	100	0.148	0.146	0.174	RANDOM	17.43

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.336
r_scangle_it	5.799
r_scbond_it	3.813
r_mcangle_it	2.676
r_angle_refined_deg	1.556
r_mcbond_it	1.545
r_angle_other_deg	0.915
r_mcbond_other	0.307
r_symmetry_vdw_other	0.306
r_nbd_other	0.258

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.336
r_scangle_it	5.799
r_scbond_it	3.813
r_mcangle_it	2.676
r_angle_refined_deg	1.556
r_mcbond_it	1.545
r_angle_other_deg	0.915
r_mcbond_other	0.307
r_symmetry_vdw_other	0.306
r_nbd_other	0.258
r_nbd_refined	0.217
r_nbtor_refined	0.18
r_symmetry_hbond_refined	0.172
r_xyhbond_nbd_refined	0.167
r_symmetry_vdw_refined	0.162
r_chiral_restr	0.097
r_nbtor_other	0.084
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_gen_planes_other	0.01
r_bond_other_d	0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5853
Nucleic Acid Atoms
Solvent Atoms	779
Heterogen Atoms	67