1IBC

CRYSTAL STRUCTURE OF INHIBITED INTERLEUKIN-1BETA CONVERTING ENZYME

Experimental procedure

Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1996-04-09
Detector	SIEMENS
Spacegroup name	P 43 21 2
Unit cell lengths	64.610, 64.610, 160.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.730
R-factor	0.173
Rwork	0.173
R-free	0.28500
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	ICE INHIBITED BY ACE-YVAD-CHO
RMSD bond length	0.008
RMSD bond angle	24.000 *
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
High resolution limit [Å]	2.730 *	2.730 *
Rmerge	0.047
Total number of observations	26257 *
Number of reflections	8445
Completeness [%]	87.0
Redundancy	2.96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5		1.5 ML DROPS OF PROTEIN-INHIBITOR SOLUTION (5.0 MG/ML IN 10 MILLIMOLAR TRIS-HCL, PH 8.5, 10 MILLI-MOLAR DTT, 3 MILLIMOLAR SODIUM AZIDE) WERE MIXED WITH AN EQUAL VOLUME OF RESERVOIR BUFFER (7.2% PEG-6000 (W:W), 0.10 M PIPES PH 5.8, 10 MILLIMOLAR DTT, 3 MILLIMOLAR SODIUM AZIDE) AND INCUBATED AT ROOM TEMPERATURE.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.0 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)
3	1	drop	dithiothreitol	10 (mM)
4	1	drop		3 (mM)
5	1	reservoir	PEG6000	7.2 (%(w/w))
6	1	reservoir	PIPES	0.10 (M)
7	1	reservoir	dithiothreitol	10 (mM)
8	1	reservoir		3 (mM)