1F2A

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-05-12
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	44.990, 51.280, 45.400
Unit cell angles	90.00, 116.09, 90.00

Refinement procedure

Resolution	30.000 - 1.600
Rwork	0.184
R-free	0.21900
RMSD bond length	0.006
RMSD bond angle	24.200 *
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	1.650
High resolution limit [Å]	1.600	1.600
Rmerge	0.059	0.191
Number of reflections	23603
<I/σ(I)>	16.5
Completeness [%]	95.7	82.8
Redundancy	5.6	1.5

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)