1QF2

THERMOLYSIN (E.C.3.4.24.27) COMPLEXED WITH (2-SULPHANYL-3-PHENYLPROPANOYL)-GLY-(5-PHENYLPROLINE). PARAMETERS FOR ZN-MONODENTATION 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	93.500, 93.500, 131.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.100 *
Rwork	0.159
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lnf
RMSD bond length	0.008
RMSD bond angle	1.380 *
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]	34.500	2.300
High resolution limit [Å]	2.060	2.060
Rmerge	0.035 *	0.073 *
Number of reflections	21572 *
<I/σ(I)>	13.1	10.2
Completeness [%]	99.1	96.8
Redundancy	4.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8	5 *	drop consists of protein solution and Solution A *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	TLN	3.2 (mM)
3	1	drop	[(2S)-2-Sulfanyl-3-phenylpropanpyl]Gly-(5-Ph)Pro(RB106) 2	17 (mM)
4	1	reservoir	tris(hydroxymethyl)aminomethane/acetate	50 (mM)	Solution A
5	1	reservoir		0.5 (M)	Solution A
6	1	reservoir	dithiothreitol	4 (mM)	Solution A
7	1	reservoir		1 (mM)	Solution A
8	1	reservoir	DMSO	45 (%(v/v))	Solution A