8ZK8

Crystal structure of the Decarboxylase KDC4427 mutant E468L in complex with indole-3-pyruvic acid

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	2024-03-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	116.871, 136.857, 77.265
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 2.160
R-factor	0.1838
Rwork	0.182
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.863
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	136.860	2.220
High resolution limit [Å]	2.160	2.160
Rmerge	0.174	1.005
Rmeas	0.190	1.097
Rpim	0.075	0.435
Total number of observations	429270	30991
Number of reflections	67251	4918
<I/σ(I)>	6.1	1.8
Completeness [%]	100.0
Redundancy	6.4	6.3
CC(1/2)	0.993	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M calcium acetate, 0.1M sodium MES, pH 6.0, 13% PEG 400