4MBP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3MBP	PDB ENTRY 3MBP

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
2.44	50

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		1989-01-22	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	1.76	10	80	0.0992	0.0621	18.026	3.7		31236			19

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	1.76	1.89	44		0.135	0.51	1.57	1.41

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	PDB ENTRY 3MBP	1.7	10	2	29814		89	0.188		34.3

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	26.8
p_staggered_tor	20.2
p_scangle_it	3.827
p_scbond_it	2.48
p_mcangle_it	2.326
p_planar_tor	1.9
p_mcbond_it	1.463
p_xyhbond_nbd	0.237
p_multtor_nbd	0.229
p_chiral_restr	0.202

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	26.8
p_staggered_tor	20.2
p_scangle_it	3.827
p_scbond_it	2.48
p_mcangle_it	2.326
p_planar_tor	1.9
p_mcbond_it	1.463
p_xyhbond_nbd	0.237
p_multtor_nbd	0.229
p_chiral_restr	0.202
p_singtor_nbd	0.182
p_planar_d	0.049
p_angle_d	0.035
p_bond_d	0.019
p_plane_restr	0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor