3HEA

The L29P/L124I mutation of Pseudomonas fluorescens esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 32
Unit cell lengths	145.586, 145.586, 128.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.100 - 1.900
R-factor	0.19113
Rwork	0.190
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1va4
RMSD bond length	0.006
RMSD bond angle	0.930
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	231042
<I/σ(I)>	10.5	3
Completeness [%]	96.5	93.5
Redundancy	2.62	2.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	1.7 M ammonium phosphate, 0.1 M Na,K phosphate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K