6SC1

THERMOLYSIN IN COMPLEX WITH FRAGMENT J96

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	2016-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	92.797, 92.797, 129.056
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.560
R-factor	0.1521
Rwork	0.151
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	0.930
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]	50.000	1.650
High resolution limit [Å]	1.560	1.560
Number of reflections	47287	7457
<I/σ(I)>	23.95	4.83
Completeness [%]	99.9	99.4
Redundancy	7
CC(1/2)	0.999	0.940

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