5YJ6

The exoglucanase CelS from Clostridium thermocellum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	96.003, 101.065, 58.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.373 - 1.430
R-factor	0.1523
Rwork	0.152
R-free	0.18150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l2a
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER
Refinement software	REFMAC ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.070	101.070	1.470
High resolution limit [Å]	1.430	6.400	1.430
Rmerge	0.075	0.023	0.858
Rmeas	0.080	0.025	0.927
Rpim	0.030	0.010	0.347
Total number of observations	737296	8593	36328
Number of reflections	100821	1310	5353
<I/σ(I)>	16	49	2.3
Completeness [%]	94.9	97.6	69.2
Redundancy	7.3	6.6	6.8
CC(1/2)	0.999	0.999	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	200mM sodium formate, 20% PEG3350