1HQD

PSEUDOMONAS CEPACIA LIPASE COMPLEXED WITH TRANSITION STATE ANALOGUE OF 1-PHENOXY-2-ACETOXY BUTANE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-06-15
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	89.060, 46.630, 84.300
Unit cell angles	90.00, 120.86, 90.00

Refinement procedure

Resolution	10.000 - 2.300
R-factor	0.154
Rwork	0.154
R-free	0.20300
Structure solution method	isomorphous replacement
Starting model (for MR)	code 3LIP
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.056 *
Total number of observations	44574 *
Number of reflections	12973
<I/σ(I)>		5.9
Completeness [%]	96.7 *	91.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6 *	5 *	12-45 % (v/v) MPD, 100 mM sodium citrate, 100 mM Hepes , pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	n-propanol	15-36 (%(v/v))
2	1	reservoir	Tris-HCl	100 (mM)
3	1	reservoir	MPD	12-45 (%(v/v))
4	1	reservoir	sodium citrate	100 (mM)
5	1	reservoir	HEPES	100 (mM)
6	1	drop	protein	12 (mg/ml)
7	1	drop	sodium phosphate	6.3 (mM)
8	1	drop	piperazine	5 (mM)