1MHW

Design of non-covalent inhibitors of human cathepsin L. From the 96-residue proregion to optimized tripeptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-02-10
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.522, 58.632, 151.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.900
Rwork	0.185
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cjl
RMSD bond length	0.009 *
RMSD bond angle	1.300 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.049 *
Total number of observations	134326 *
Number of reflections	34166 *
<I/σ(I)>	18.9
Completeness [%]	92.1	58
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	18 *	PEG 8K, Na Citrate, LiSo4, Isoproponal, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8.7 (mg/ml)
2	1	reservoir	PEG8000	18 (%(w/v))
3	1	reservoir	sodium citrate	200 (mM)	pH4.2
4	1	reservoir		200 (mM)
5	1	reservoir	2-propanol	8 (%)