1F2C

CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-09-25
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	36.020, 51.590, 54.160
Unit cell angles	90.00, 99.74, 90.00

Refinement procedure

Resolution	30.000 - 2.000
Rwork	0.176
R-free	0.22600
RMSD bond length	0.006
RMSD bond angle	24.100 *
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	2.060
High resolution limit [Å]	2.000	2.000
Rmerge	0.118	0.221
Number of reflections	12860
<I/σ(I)>	9.7
Completeness [%]	96.3	95
Redundancy	4.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8 *	18 *	Sodium Citrate, 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)