1QJI

Structure of astacin with a transition-state analogue inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	289
Detector technology	AREA DETECTOR
Collection date	1994-06-15
Detector	BRUKER NONIUS FAST
Spacegroup name	P 31 2 1
Unit cell lengths	61.170, 61.170, 99.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.140
R-factor	0.164
Rwork	0.164
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ast
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	MADNESS
Data scaling software	PROTEIN
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000	2.190
High resolution limit [Å]	2.140	2.140
Rmerge	0.109
Total number of observations	39277 *
Number of reflections	12071
Completeness [%]	77.6	30.4
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	4 *	Gomiz-Ruth, F.-W., (1993) J. Mol. Biol., 229, 945. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.3-0.6 (mM)
2	1	drop	ammonium sulfate	1.1 (M)
3	1	drop	phosphate	0.1 (M)	pH7.0
4	1	reservoir	ammonium sulfate	1 (M)