1F29

CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO A VINYL SULFONE DERIVED INHIBITOR (I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-04-03
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 1 21 1
Unit cell lengths	45.230, 155.460, 45.860
Unit cell angles	90.00, 116.22, 90.00

Refinement procedure

Resolution	30.000 - 2.150
Rwork	0.185
R-free	0.20800
RMSD bond length	0.006
RMSD bond angle	24.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.011	0.172
Number of reflections	25466
<I/σ(I)>	8.3
Completeness [%]	82.6	68.1
Redundancy	7.8	1.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8 *	18 *	Sodium Citrate; micro seeding, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-12 (mg/ml)
2	1	drop	bis tris	2 (mM)
3	1	reservoir	sodium citrate	0.6-1.0 (M)