1ME4

High Resolution Crystal Structure Analysis Of Cruzain non-covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-06-08
Detector	MARRESEARCH
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	42.523, 51.712, 46.040
Unit cell angles	90.00, 116.53, 90.00

Refinement procedure

Resolution	30.000 - 1.200
R-free	0.13000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f29
RMSD bond length	0.016
RMSD bond angle	0.031
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.230
High resolution limit [Å]	1.100	1.200
Rmerge	0.034	0.130
Total number of observations	440603 *
Number of reflections	53954 *
<I/σ(I)>	26.7	6.02
Completeness [%]	96.4	91.1
Redundancy	3.3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8 *	18 *	0.6 - 1.0 M Sodium Citrate, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium citrate	0.6-1.0 (M)	pH6.6-7.0
2	1	drop	Bis-Tris	2 (mM)	pH5.8
3	1	drop	protein	10 (mg/ml)