7NN3

A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Caldicellulosiruptor kristjansonii

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	2017-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	99.058, 116.901, 160.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.621 - 1.889
R-factor	0.167325045858
Rwork	0.167
R-free	0.20676
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ehn
RMSD bond length	0.007
RMSD bond angle	0.796
Data reduction software	XDS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.637	1.937
High resolution limit [Å]	1.889	1.890
Rmerge	0.077	0.827
Number of reflections	145210	13403
<I/σ(I)>	10.03
Completeness [%]	97.3	90.96
Redundancy	2.8	2.2
CC(1/2)	0.997	0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M ammonium acetate, 0.1 M bis-tris, and 25% polyethylene glycol 3350. Protein at 51.1 mg/mL.