2FRA

Human Cathepsin S with CRA-27934, a Nitrile Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-02-04
Detector	RIGAKU RAXIS IV
Spacegroup name	P 41 2 2
Unit cell lengths	85.571, 85.571, 149.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.750 - 1.900
R-factor	0.221
Rwork	0.218
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.200
Data scaling software	d*TREK (8.0SSI)
Phasing software	EPMR (2.2)
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.750	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.087	0.255
Total number of observations		9515
Number of reflections	43077	3284
<I/σ(I)>	18.4	4.4
Completeness [%]	96.6	75.7
Redundancy	9.55	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	293	22.5%-30% PEG 8K, 0.1M sodium citrate (pH 5.0), 0.2M ammonium sulfate, VAPOR DIFFUSION, temperature 293.0K