8ZK9

Crystal structure of the Decarboxylase KDC4427 mutant E468L in complex with phenylpyruvic 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	115.916, 136.520, 77.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.270 - 2.030
R-factor	0.2214
Rwork	0.220
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.056
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]	64.270	2.080
High resolution limit [Å]	2.030	2.030
Rmerge	0.148	0.805
Rmeas	0.164	0.904
Rpim	0.068	0.400
Total number of observations		30682
Number of reflections	78787	5700
<I/σ(I)>	5.3	1.7
Completeness [%]	99.0
Redundancy	6.2	5.4
CC(1/2)	0.957	0.615

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