1PI3

E28Q mutant 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	2001-11-25
Detector	ADSC QUANTUM 4
Spacegroup name	I 2 2 2
Unit cell lengths	80.960, 95.528, 137.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.200
R-factor	0.121
R-free	0.13600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bfd
RMSD bond length	0.014
RMSD bond angle	0.029
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.060	0.281
Number of reflections	137252
<I/σ(I)>	12.5
Completeness [%]	87.6	74.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	293	22% PEG 400, 0.15 M CaCl2, 0.5% MPD, 0.1 M TRIS-Cl (pH 8.5), 0.1 mM MgCl2, 0.2 mM TZD, 25 mM NA-HEPES (pH 7.0) VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 8.50