4GP9

Crystal Structure of Benzoylformate Decarboxylase Mutant L403F

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)	1.03
Spacegroup name	I 2 2 2
Unit cell lengths	81.245, 95.550, 137.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.978 - 1.070
R-factor	0.1379
Rwork	0.137
R-free	0.15030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.013
RMSD bond angle	1.602
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.110
High resolution limit [Å]	1.070	2.310	1.070
Rmerge	0.063	0.049	0.572
Number of reflections	217292
<I/σ(I)>	13.8
Completeness [%]	93.2	100	57.6
Redundancy	7.6	14.5	2.9

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