3Q76

Structure of human neutrophil elastase (uncomplexed)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-08-20
Detector	MAR scanner 345 mm plate
Spacegroup name	P 41 21 2
Unit cell lengths	123.224, 123.224, 68.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.967 - 1.861
R-factor	0.18
Rwork	0.178
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hne
RMSD bond length	0.007
RMSD bond angle	1.072
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.970	1.960
High resolution limit [Å]	1.860	1.860
Rmerge	0.120	0.390
Number of reflections	44717
<I/σ(I)>	16.2	3.5
Completeness [%]	99.6	95.8
Redundancy	7.2	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.9 M ammonium sulfate, 5% w/v PEG400, 0.1 M MES-NaOH, 20% v/v glycerol, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K