4JU9

Crystal Structure of the His70Leu mutant of Benzoylformate Decarboxylase from Pseudomonas putida

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	2012-08-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.95
Spacegroup name	I 2 2 2
Unit cell lengths	81.354, 95.328, 137.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.241 - 1.124
R-factor	0.127
Rwork	0.127
R-free	0.13770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.005
RMSD bond angle	1.195
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7.1_743))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.241	1.160
High resolution limit [Å]	1.124	1.124
Rmerge	0.056	0.365
Number of reflections	166814
<I/σ(I)>	34.1	2.4
Completeness [%]	82.2	14.8
Redundancy	9.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	22% PEG400, 150 mM calcium chloride, 100 mM Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K