5DEI

BENZOYLFORMATE DECARBOXYLASE FROM PSEUDOMONAS PUTIDA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2003-03-24
Detector	ADSC QUANTUM 4
Wavelength(s)	1.00
Spacegroup name	P 1
Unit cell lengths	70.166, 92.451, 93.715
Unit cell angles	63.59, 72.42, 72.88

Refinement procedure

Resolution	27.413 - 1.300
R-factor	0.1364
Rwork	0.136
R-free	0.14810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.009
RMSD bond angle	1.402
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.440
Number of reflections	418656
<I/σ(I)>	1.97	67.4
Completeness [%]	86.2	44.4
Redundancy	1	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	CRYSTALS WERE GROWN AT ROOM TEMPERATURE BY HANGING-DROP VAPOR DIFFUSION AGAINST A WELL SOLUTION OF 22% (V/V) POLYETHYLENE GLYCOL WITH AN AVERAGE MOLECULAR WEIGHT OF 400 KDA (PEG 400), 0.15 M CACL2, 0.5% (V/V) MPD, 0.1 M TRISCL (PH 8.5)