4GM4

Crystal Structure of Benzoylformate Decarboxylase Mutant L403I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.69
Spacegroup name	I 2 2 2
Unit cell lengths	81.146, 95.768, 137.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.043 - 1.280
R-factor	0.1386
Rwork	0.138
R-free	0.15870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.016
RMSD bond angle	1.730
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.330
High resolution limit [Å]	1.280	2.760	1.280
Rmerge	0.066	0.031	0.712
Number of reflections	136365
<I/σ(I)>	9.2
Completeness [%]	99.5	99.4	99
Redundancy	7.4	7.4	6.6

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