3CN9

Crystal Structure Analysis of the Carboxylesterase PA3859 from Pseudomonas aeruginosa PAO1- orthorhombic crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-25
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 2
Unit cell lengths	96.423, 96.363, 68.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.050 - 2.090
R-factor	0.196
Rwork	0.196
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1auo CHAIN A
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.050	2.100
High resolution limit [Å]	2.090	2.090
Rmerge	0.070	0.430
Number of reflections	36106
<I/σ(I)>	6.4	2
Completeness [%]	96.7	90.5
Redundancy	5.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	293	200mM AMS, 100 mM MES, 30% w/v PEG-MME 5000, squared bipyramids appeared within 7 to 10 days, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K