9KKT

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 BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 41 21 2
Unit cell lengths	102.160, 102.160, 211.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.060 - 2.010
R-factor	0.1767
Rwork	0.175
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.816
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]	31.060	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.085
Number of reflections	75354	5470
<I/σ(I)>	102.16
Completeness [%]	100.0
Redundancy	3.7
CC(1/2)		0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.2 M sodium malonate dialkali monohydrate, 20% PEG3350