9KKV

Structure-guided interface engineering for modifying substrate binding and catalytic activity of 2-keto-3-deoxy-D-xylonate dehydratase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.987
Spacegroup name	P 41 21 2
Unit cell lengths	101.808, 101.808, 211.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.340 - 1.770
R-factor	0.1748
Rwork	0.174
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.779
Data scaling software	HKL-3000 (7.21)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX ((1.21.1.5286))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.340	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.100
Number of reflections	217416	15928
<I/σ(I)>	101.81
Completeness [%]	100.0
Redundancy	3.7
CC(1/2)		0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.1 M TRIS hydrochloride pH 8.5, 2.0 M Ammonium phosphate monobasic