1K8Q

CRYSTAL STRUCTURE OF DOG GASTRIC LIPASE IN COMPLEX WITH A PHOSPHONATE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2000-07-27
Detector	MARRESEARCH
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	61.209, 164.498, 177.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.700
R-factor	0.192 *
Rwork	0.197
R-free	0.25800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hlg
RMSD bond length	0.009 *
RMSD bond angle	1.500 *
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.058	0.212 *
Number of reflections	24343
Completeness [%]	97.9	97.5 *
Redundancy	3.0 *	2.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	30 % PEGMME 2000, 0.1 M sodium acetate and 0.2 M ammonium sulfate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG2000 MME	30 (%)
2	1	reservoir	sodium acetate	0.1 (M)
3	1	reservoir	ammonium sulfate	0.2 (M)	pH4.6
4	1	drop	protein	5 (mg/ml)