1AIM

CRUZAIN INHIBITED BY BENZOYL-TYROSINE-ALANINE-FLUOROMETHYLKETONE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	288
Detector technology	IMAGE PLATE
Collection date	1995-04
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 1 21 1
Unit cell lengths	43.250, 51.620, 45.340
Unit cell angles	90.00, 115.43, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.188
Rwork	0.188
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CRUZAIN
RMSD bond length	0.012
RMSD bond angle	24.994 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.060
High resolution limit [Å]	2.000	2.000
Rmerge	0.096
Number of reflections	11200
<I/σ(I)>	5.2	2
Completeness [%]	91.0	90 *
Redundancy	2.8	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.5	18 *	PROTEIN WAS CRYSTALLIZED FROM 0.8M NA CITRATE, PH 5.5. THE HANGING DROPS WERE MICRO-SEEDED., vapor diffusion - hanging drop - seeding

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium citrate	0.7-1.0 (M)
2	1	drop	cruzain	13-18 (mg/ml)