6SB9

Thermolysin in complex with J28

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	2016-08-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918400
Spacegroup name	P 61 2 2
Unit cell lengths	92.831, 92.831, 129.129
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.420 - 1.300
R-factor	0.1281
Rwork	0.127
R-free	0.15140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.006
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.450	1.380
High resolution limit [Å]	1.300	1.300
Number of reflections	80826	12774
<I/σ(I)>	21.18	4.07
Completeness [%]	99.8	99.3
Redundancy	6.2
CC(1/2)	0.999	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO, PH 7.5