4K9L

Crystal Structure of the His281Thr 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	2011-04-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.95
Spacegroup name	I 2 2 2
Unit cell lengths	80.721, 95.486, 137.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.129 - 1.649
R-factor	0.1418
Rwork	0.140
R-free	0.18690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.010
RMSD bond angle	1.304
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]	26.129	1.710
High resolution limit [Å]	1.649	1.649
Rmerge		0.927
Number of reflections	59347
<I/σ(I)>		1.8
Completeness [%]	99.5	95.5
Redundancy	13.2	6.3

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