5N3V

Thermolysin in complex with inhibitor JC292

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	2015-10-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 61 2 2
Unit cell lengths	92.694, 92.694, 130.154
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.138 - 1.120
R-factor	0.1112
Rwork	0.111
R-free	0.11940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.008
RMSD bond angle	1.041
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	1.189
High resolution limit [Å]	1.120	1.120
Rmerge	0.090	0.460
Rmeas	0.100	0.490
Number of reflections	125558	19848
<I/σ(I)>	11.47	3.22
Completeness [%]	99.4	98.6
Redundancy	5.49	5.4
CC(1/2)	1.000	0.880

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