1B0F

CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	287
Detector technology	AREA DETECTOR
Collection date	1993-10-19
Detector	SIEMENS
Spacegroup name	P 43 2 2
Unit cell lengths	75.800, 75.800, 108.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 3.000
R-factor	0.16
Rwork	0.160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hne
RMSD bond length	0.012
RMSD bond angle	26.400 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.100
High resolution limit [Å]	3.000	3.000
Rmerge	0.099 *
Total number of observations	48509 *
Number of reflections	6729
Completeness [%]	99.1	95.9
Redundancy	7.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	3.8 *	4 *	pH 5.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	drop	MDL 103542	2 (mM)
3	1	drop	DMF	4 (%(v/v))
4	1	reservoir	ammonium phosphate	3.0 (M)	pH3.8
5	1	reservoir	Tris	1.0 (M)	pH8.0