6FOP

Glycoside hydrolase family 81 from Clostridium thermocellum (CtLam81A), Mutant E515A

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	PIXEL
Collection date	2016-03-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9919
Spacegroup name	I 21 21 21
Unit cell lengths	61.917, 139.033, 197.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.150 - 1.400
R-factor	0.1089
Rwork	0.108
R-free	0.13270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k3a
RMSD bond length	0.010
RMSD bond angle	1.481
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.150	45.150	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.066	0.058	0.608
Total number of observations	1103933	7498	55838
Number of reflections	166379	1143	8147
<I/σ(I)>	14.7	35	2.8
Completeness [%]	99.5	99.4	99
Redundancy	6.6	6.6	6.9
CC(1/2)	0.998	0.994	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30% (w/v) 2-methyl-2,4-pentanediol, 0.1M sodium acetate pH4,6 and 0.02M calcium chloride