4GG1

Crystal Structure of Benzoylformate Decarboxylase Mutant L403T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	81.432, 95.600, 137.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.965 - 1.069
R-factor	0.1399
Rwork	0.139
R-free	0.15600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.015
RMSD bond angle	1.648
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.970	1.150	1.110
High resolution limit [Å]	1.070	1.110	1.070
Number of reflections	220519
<I/σ(I)>		2.29	1.34
Completeness [%]	94.1	83.5	61.1
Redundancy		3.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	100 mM Tris pH 8.5, 22% v/v PEG 400, 150 mM CaCl2, 0.5% v/v MPD [2-METHYL-2,4-PENTANEDIOL], VAPOR DIFFUSION, HANGING DROP, temperature 298K