2AIM

CRUZAIN INHIBITED WITH BENZOYL-ARGININE-ALANINE-FLUOROMETHYLKETONE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1994-07
Detector	XUONG-HAMLIN MULTIWIRE
Spacegroup name	P 1 21 1
Unit cell lengths	43.160, 51.600, 45.200
Unit cell angles	90.00, 115.20, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.186
Rwork	0.186
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CRUZAIN
RMSD bond length	0.011
RMSD bond angle	25.500 *
Data reduction software	UCSD (SOFTWARE)
Data scaling software	UCSD
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.200	2.200
Rmerge	0.085	0.178
Number of reflections	8106
<I/σ(I)>	6	2
Completeness [%]	90.0	82
Redundancy	2.54	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5	18 *	0.9 M NACITRATE, PH 5.0. CRYSTALS WERE PRODUCED BY MICROSEEDING HANGING DROPS, vapor diffusion -hanging drop -microseeding

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)