1QF1

THERMOLYSIN (E.C.3.4.24.27) COMPLEXED WITH (2-SULPHANYLHEPTANOYL)-PHE-ALA. PARAMETERS FOR ZN-BIDENTATION OF MERCAPTOACYLDIPEPTIDES IN METALLOENDOPEPTIDASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	278
Detector technology	IMAGE PLATE
Collection date	1997-06
Detector	MARRESEARCH
Spacegroup name	P 61 2 2
Unit cell lengths	93.310, 93.310, 131.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.165 *
Rwork	0.165
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lnf
RMSD bond length	0.008
RMSD bond angle	23.740 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.400	2.230
High resolution limit [Å]	2.000	2.000
Rmerge	0.093 *
Number of reflections	23624
<I/σ(I)>	8	2.9
Completeness [%]	99.2	99
Redundancy	3.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	other *	8		Matthews, B.W., (1972) Nat. New. Biol., 238, 37. *