5N3Y

Thermolysin in complex with inhibitor JC267

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	2015-02-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 61 2 2
Unit cell lengths	92.681, 92.681, 130.671
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.132 - 1.339
R-factor	0.1117
Rwork	0.110
R-free	0.13820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.011
RMSD bond angle	1.161
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	1.419
High resolution limit [Å]	1.339	1.339
Rmerge	0.070	0.480
Rmeas	0.070	0.510
Number of reflections	74695	11813
<I/σ(I)>	22.62	4.79
Completeness [%]	99.9	99.3
Redundancy	9.61	9.79
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