1RKM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OLB	OLIGOPEPTIDE BINDING PROTEIN, PDB CODE 2OLB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		3M (NH4)2SO4, 0.1M HEPES PH7.5, 0.2M NACL AND 20MG/ML OPPA

Crystal Properties
Matthews coefficient	Solvent content
3.22	61.6

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	IMAGE PLATE	MARRESEARCH		1995-07-08	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.5		SRS	PX9.5

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	2.4	15	99.3	0.103	6.8	3.7		30015			34.1

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)
	2.4	2.53	99.5		0.457	1.6	3.7

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R	OLIGOPEPTIDE BINDING PROTEIN, PDB CODE 2OLB	2.4	20	30015		99.3	0.191	0.247	RANDOM	28.9

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
p_transverse_tor	30.2
p_staggered_tor	21.8
p_planar_tor	5.4
p_scangle_it	4.396
p_mcangle_it	3.101
p_scbond_it	2.937
p_mcbond_it	2.106
p_multtor_nbd	0.263
p_singtor_nbd	0.194
p_xyhbond_nbd	0.182

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.2
p_staggered_tor	21.8
p_planar_tor	5.4
p_scangle_it	4.396
p_mcangle_it	3.101
p_scbond_it	2.937
p_mcbond_it	2.106
p_multtor_nbd	0.263
p_singtor_nbd	0.194
p_xyhbond_nbd	0.182
p_planar_d	0.051
p_angle_d	0.049
p_bond_d	0.018
p_chiral_restr	0.0164
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor