5N31

Thermolysin in complex with inhibitor JC277

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	92.796, 92.796, 130.876
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.739 - 1.368
R-factor	0.1083
Rwork	0.107
R-free	0.13360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8tln
RMSD bond length	0.009
RMSD bond angle	1.070
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]	1.368	1.368
Rmerge	0.070	0.480
Rmeas	0.070	0.500
Number of reflections	70390	11100
<I/σ(I)>	22.98	4.59
Completeness [%]	99.8	99.1
Redundancy	9.6	9.3
CC(1/2)	1.000	0.930

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