1JI3

CRYSTAL STRUCTURE OF THE FIRST THERMOSTABLE BACTERIAL LIPASE FROM BACILLUS STEAROTHERMOPHILUS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-04
Detector	ADSC QUANTUM 4
Wavelength(s)	1.480
Spacegroup name	C 1 2 1
Unit cell lengths	118.500, 81.237, 99.782
Unit cell angles	90.00, 96.33, 90.00

Refinement procedure

Resolution	40.000 * - 2.200
R-factor	0.1689
Rwork	0.166
R-free	0.21700 *
Structure solution method	MIR
RMSD bond length	0.218 *
RMSD bond angle	1.256 *
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.106	0.298
Total number of observations	211130 *
Number of reflections	47208
<I/σ(I)>	11.15	4.16
Completeness [%]	99.2	91.9
Redundancy	4.51	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5 *	290	Sinchaikul, S., (2002) Acta Crystallogr., D58, 182. *
1	VAPOR DIFFUSION, HANGING DROP	8.5 *	290	Sinchaikul, S., (2002) Acta Crystallogr., D58, 182. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	20 (%sat)
2	1	reservoir	HEPES	0.1 (M)	pH6.8-7.0
3	1	drop	protein	15 (mg/ml)
4	1	drop	Tris-HCl	20 (mM)	pH8.5