1H1B

Crystal structure of human neutrophil elastase complexed with an inhibitor (GW475151)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-10-15
Detector	ADSC CCD
Spacegroup name	P 43 2 2
Unit cell lengths	68.880, 68.880, 241.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.254
Rwork	0.251
R-free	0.31000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hne
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.088	0.520
Number of reflections	38930
<I/σ(I)>	11.7	2.2
Completeness [%]	96.1	83
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5 *		HNE/GW475151 COMPLEX 10MG/ML IN 10MM NA CITRATE PH 5.0. HANGING DROPS OF EQUAL VOLUMES OF PROTEIN AND PRECIPITANT. PRECIPITANT 1.1-1.2M AMMONIUM SULPHATE, 100MM CITRATE PH 3.8-4.0, ROOM TEMP.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium acetate	10 (mM)	pH5.0
2	1	drop	protein	10 (mg/ml)
3	1	reservoir	ammonium sulfate	1.1-1.2 (M)
4	1	reservoir	citrate	100 (mM)	pH3.8-4.0