3FOR

Thermolysin Complexed with BNPA (2-Benzyl-3-Nitro Propanoic Acid Amide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-11-25
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	93.094, 93.094, 129.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.480 - 1.930
R-factor	0.186
Rwork	0.186
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hyt
RMSD bond length	0.005
RMSD bond angle	1.198
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.930	1.930
Rmerge	0.050	0.151
Number of reflections	24170
<I/σ(I)>	99.956
Completeness [%]	94.4	91
Redundancy	21.5	22.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7.2	289	Ca(OAc)2, pH 7.2, hanging drop, temperature 289K