6TKX

Carbohydrate esterase from gut microbiota

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	108.460, 108.460, 44.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.399 - 2.060
R-factor	0.2086
Rwork	0.205
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hxk 4n5h 5ao9 2wtm 3bxp 3bjr 4v2i 2c7b 4e15 4q3k 3pfb 3zwq 5l2p 3qh4 5g5c 5jd4 4zi5 3f67 5cml 4wy8
RMSD bond length	0.012
RMSD bond angle	1.156
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Rosetta
Refinement software	PHENIX ((1.14_3260: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.399	2.100
High resolution limit [Å]	2.060	2.060
Rmeas	0.143	1.500
Number of reflections	17093	838
<I/σ(I)>	10
Completeness [%]	99.9
Redundancy	8.7
CC(1/2)	0.600	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.2 M Ammonium sulfate, 25% PEG MME 5000, 0.1 M mes pH 6.0