3MBP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2MBP	PDB ENTRY 2MBP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.2		PROTEIN WAS CRYSTALLIZED FROM 18% PEG 8000, 10 MM CITRATE, PH 6.2

Crystal Properties
Matthews coefficient	Solvent content
2.77	49

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	287	AREA DETECTOR	XUONG-HAMLIN MULTIWIRE	NA	1989-01-13	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.7	10	86	0.065	0.0969	13.88	3.7		39297		1	19.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.82	46		0.18	0.244	2.5	2.4

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	ISOMORPHOUS WITH 2MBP	PDB ENTRY 2MBP	1.7	10	2	29814		75	0.164		27.8

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	27.1
p_staggered_tor	22.2
p_scangle_it	4.058
p_scbond_it	2.947
p_planar_tor	2.6
p_mcangle_it	1.814
p_multtor_nbd	0.224
p_xyhbond_nbd	0.215
p_singtor_nbd	0.197
p_chiral_restr	0.154

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	27.1
p_staggered_tor	22.2
p_scangle_it	4.058
p_scbond_it	2.947
p_planar_tor	2.6
p_mcangle_it	1.814
p_multtor_nbd	0.224
p_xyhbond_nbd	0.215
p_singtor_nbd	0.197
p_chiral_restr	0.154
p_planar_d	0.065
p_angle_d	0.053
p_bond_d	0.027
p_mcbond_it	0.027
p_plane_restr	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor