7H6H

THE 1.94 A CRYSTAL STRUCTURE OF HUMAN CATHEPSIN G IN COMPLEX WITH 1-[(7-fluoronaphthalen-1-yl)methyl]-3-[[methoxycarbonyl(methyl)amino]methyl]indole-2-carboxylic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER IMUS MICROFOCUS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-05-18
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	80.210, 44.730, 67.270
Unit cell angles	90.00, 107.08, 90.00

Refinement procedure

Resolution	19.510 - 1.940
R-factor	0.17363
Rwork	0.171
R-free	0.23162
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.181
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.510	19.510	2.060
High resolution limit [Å]	1.940	5.600	1.940
Rmerge	0.080	0.037	0.398
Rmeas	0.091	0.043	0.455
Total number of observations	65573
Number of reflections	15390	713	2505
<I/σ(I)>	14.83	31.77	3.6
Completeness [%]	89.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	293	0.2 M LiSO4 (Salt), 25 %w/v PEG3350 (Precipitant), 0.1 M HEPES 7.5 pH (Buffer), Protein was at 17 mg/mL.