1BXM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BEO	THE REFINED 2.2 ANGSTROMS RESOLUTION STRUCTURE OF THE WILD-TYPE BETA-CRYPTOGEIN (1BEO). THE ERGOSTEROL MOLECULE WAS CONSTRUCTED USING, AS A TEMPLATE, THE COORDINATES OF THE CHOLESTERYL LINOLEATE MOLECULE COMPLEXED TO THE CHOLESTEROL ESTERASE (1CLE).
experimental model	PDB	1CLE	THE REFINED 2.2 ANGSTROMS RESOLUTION STRUCTURE OF THE WILD-TYPE BETA-CRYPTOGEIN (1BEO). THE ERGOSTEROL MOLECULE WAS CONSTRUCTED USING, AS A TEMPLATE, THE COORDINATES OF THE CHOLESTERYL LINOLEATE MOLECULE COMPLEXED TO THE CHOLESTEROL ESTERASE (1CLE).

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		pH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.3	47

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	277	IMAGE PLATE	MARRESEARCH		1996-02-06	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 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	2.1	10	96.1	0.046		6.1		5370		2	20.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	MOLECULAR REPLACEMENT	THROUGHOUT	THE REFINED 2.2 ANGSTROMS RESOLUTION STRUCTURE OF THE WILD-TYPE BETA-CRYPTOGEIN (1BEO). THE ERGOSTEROL MOLECULE WAS CONSTRUCTED USING, AS A TEMPLATE, THE COORDINATES OF THE CHOLESTERYL LINOLEATE MOLECULE COMPLEXED TO THE CHOLESTEROL ESTERASE (1CLE).	2.15	8	3	4921	224	89.8	0.189	0.189	0.229	RANDOM	18.6

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
x_dihedral_angle_d	22.8
x_scangle_it	2.97
x_scbond_it	2.39
x_mcangle_it	2.02
x_improper_angle_d	1.65
x_mcbond_it	1.46
x_angle_deg	1.3
x_bond_d	0.009
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	22.8
x_scangle_it	2.97
x_scbond_it	2.39
x_mcangle_it	2.02
x_improper_angle_d	1.65
x_mcbond_it	1.46
x_angle_deg	1.3
x_bond_d	0.009
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	726
Nucleic Acid Atoms
Solvent Atoms	57
Heterogen Atoms	29