1EX9

CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-OCTYLPHOSPHONATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-07-29
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	45.470, 50.963, 110.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 * - 2.540
R-factor	0.1951
Rwork	0.195
R-free	0.23700 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.530
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.550	28.550
High resolution limit [Å]	2.540	2.540
Rmerge	0.119	0.336
Total number of observations	34304 *
Number of reflections	8772
Completeness [%]	98.3	98.2
Redundancy	3.9	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8 *	285	MPD, calcium chloride, citrate , pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 285K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)
3	1	drop	beta-octylpyranoside	1 (%)
4	1	reservoir	MPD	25 (%)
5	1	reservoir		20 (mM)
6	1	reservoir	citrate	100 (mM)