5N2T

Thermolysin in complex with inhibitor JC287

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 61 2 2
Unit cell lengths	93.047, 93.047, 130.795
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.523 - 1.379
R-factor	0.1137
Rwork	0.112
R-free	0.13840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.007
RMSD bond angle	0.968
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.459
High resolution limit [Å]	1.379	1.379
Rmerge	0.060	0.490
Number of reflections	69141	10972
<I/σ(I)>	28.36
Completeness [%]	99.9	99.8
Redundancy	11.8	12
CC(1/2)	1.000	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	4 mM TLN, 1.9 M CsCl, 50% DMSO, 50 mM Tris-HCl, pH 7.5