1F2B

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-09-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	45.180, 51.360, 45.560
Unit cell angles	90.00, 116.17, 90.00

Refinement procedure

Resolution	30.000 - 1.800
Rwork	0.173
R-free	0.20300
RMSD bond length	0.007
RMSD bond angle	24.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.850
High resolution limit [Å]	1.700	1.800
Rmerge	0.080	0.220
Number of reflections	15513
<I/σ(I)>	12.4
Completeness [%]	88.8	74.4
Redundancy	7.8	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8 *	18 *	Sodium citrate; micro seeding, pH 6.5, 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)