3F6E

Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor 3-PKB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	I 2 2 2
Unit cell lengths	81.090, 95.807, 137.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.310 - 1.340
R-factor	0.191
Rwork	0.190
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f6b
RMSD bond length	0.024
RMSD bond angle	2.017
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.340	2.890	1.340
Rmerge	0.106	0.065	0.700
Number of reflections	98867
<I/σ(I)>	11.948
Completeness [%]	82.8	91.1	42.2
Redundancy	4.5	5.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	100 mM Tris-HCl pH 8.5, 150 mM CaCl2, 0.5% v/v MPD (2-methyl-2,4-pentanediol), 22% v/v PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 298K