6SCK

THERMOLYSIN IN COMPLEX WITH FRAGMENT J77

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 PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 61 2 2
Unit cell lengths	92.790, 92.790, 129.452
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.390 - 1.410
R-factor	0.1306
Rwork	0.129
R-free	0.15530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.006
RMSD bond angle	0.916
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	1.490
High resolution limit [Å]	1.410	1.410
Number of reflections	63850	10112
<I/σ(I)>	20.1	4.5
Completeness [%]	100.0	99.8
Redundancy	8
CC(1/2)	0.999	0.940

Crystallization Conditions

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