2PVR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1PJK	PDB entry 1PJK

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEGmme 5000, ammonium sulfate, MES, adenylyl imidodiphosphate, magnesium chloride, peptide RRRADDSDDDDD, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.57

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	IMAGE PLATE	MAR scanner 345 mm plate	Osmic multilayer mirror	2003-04-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	1.605	19.71	99.6	0.142	10.5	4.7	40626	40464			21.6

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	1.605	1.7	99.2		46.6	3.2	4.2	5999

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1PJK	1.605	19.71	40666	38632	2034	100	0.1868	0.1868	0.18396	0.24146	RANDOM	10.401

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]
0.2		-0.33	0.19		-0.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.153
r_dihedral_angle_4_deg	18.45
r_dihedral_angle_3_deg	13.497
r_scangle_it	6.516
r_dihedral_angle_1_deg	5.562
r_mcangle_it	4.798
r_scbond_it	4.712
r_mcbond_it	4.195
r_angle_refined_deg	1.223
r_mcbond_other	1.103

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.153
r_dihedral_angle_4_deg	18.45
r_dihedral_angle_3_deg	13.497
r_scangle_it	6.516
r_dihedral_angle_1_deg	5.562
r_mcangle_it	4.798
r_scbond_it	4.712
r_mcbond_it	4.195
r_angle_refined_deg	1.223
r_mcbond_other	1.103
r_angle_other_deg	0.873
r_symmetry_vdw_other	0.25
r_nbd_refined	0.205
r_nbd_other	0.187
r_nbtor_refined	0.181
r_symmetry_vdw_refined	0.181
r_symmetry_hbond_refined	0.175
r_xyhbond_nbd_refined	0.139
r_nbtor_other	0.081
r_chiral_restr	0.072
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded