5N2Z

Thermolysin in complex with inhibitor JC286

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	93.021, 93.021, 130.878
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.511 - 1.370
R-factor	0.1117
Rwork	0.111
R-free	0.13450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.010
RMSD bond angle	1.086
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	1.449
High resolution limit [Å]	1.369	1.369
Rmerge	0.060	0.490
Rmeas	0.060	0.510
Number of reflections	70483	11165
<I/σ(I)>	29.98	5.18
Completeness [%]	99.9	99.5
Redundancy	11.9	12.1
CC(1/2)	1.000	0.950

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