8BSK

Human GLS in complex with compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.976
Spacegroup name	I 41 2 2
Unit cell lengths	139.880, 139.880, 155.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	98.910 - 2.100
R-factor	0.1857
Rwork	0.185
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.910	2.260
High resolution limit [Å]	2.150	2.150
Rmerge	0.082	0.564
Rmeas	0.089	0.411
Rpim	0.025	0.173
Number of reflections	42254	6096
<I/σ(I)>	18.9	4.1
Completeness [%]	99.9	100
Redundancy	12	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	1.8M Lithium sulphate 0.1M BisTris pH 6.5