5N2X

Thermolysin in complex with inhibitor JC272

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	92.751, 92.751, 130.348
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.162 - 1.209
R-factor	0.1114
Rwork	0.111
R-free	0.12720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.007
RMSD bond angle	1.023
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	1.280
High resolution limit [Å]	1.209	1.209
Rmerge	0.070	0.490
Rmeas	0.070	0.510
Number of reflections	100719	15957
<I/σ(I)>	23.89	4.68
Completeness [%]	99.8	99.3
Redundancy	11.8	12.1
CC(1/2)	1.000	0.940

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