Experiment: 1BKH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1MLE	UNPUBLISHED MODEL THAT WAS SOLVED BY MOLECULAR REPLACEMENT USING 1MLE AS A MODEL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.2		MUCONATE LACTONIZING ENZYME (MLE; 5-10 MG/ML) WAS DIALYZED AGAINST 0.2 MM MNCL2, 7 MM MERCAPTOETHANOL, 50 MM TRIS (PH 7), AND CIS, CIS-MUCONATE WAS ADDED TO A FINAL CONCENTRATION OF 0.2 MM. CRYSTALS WERE GROWN AT ROOM TEMPERATURE BY SITTING-DROP VAPOR DIFFUSION AGAINST A WELL SOLUTION OF 70 MM NACL, 70 MM SODIUM ACETATE (PH 5.2), 0.25% POLYETHYLENE GLYCOL (AVERAGE MOLECULAR WEIGHT 3350). DROPS CONTAINED EQUAL VOLUMES (10 MICRO L) OF WELL SOLUTION AND MLE., vapor diffusion - sitting drop

Crystal Properties
Matthews coefficient	Solvent content
2.5	54

Symmetry
Space Group	I 4 2 2

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	RIGAKU RAXIS IIC	COLLIMATOR	1994-02-05	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)	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		70	0.067	8.5	3.7		58765		1	8.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.22	36.1		2

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-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	UNPUBLISHED MODEL THAT WAS SOLVED BY MOLECULAR REPLACEMENT USING 1MLE AS A MODEL	2.1	5	1	51699		77.2	0.157	0.157	0.15		23.8

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
x_dihedral_angle_d	24.4
x_scangle_it	6.14
x_scbond_it	4.19
x_mcangle_it	3.1
x_mcbond_it	2.2
x_angle_deg	1.5
x_improper_angle_d	1.37
x_bond_d	0.01
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.4
x_scangle_it	6.14
x_scbond_it	4.19
x_mcangle_it	3.1
x_mcbond_it	2.2
x_angle_deg	1.5
x_improper_angle_d	1.37
x_bond_d	0.01
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