9EVF

Citramalate lyase - ADP - pyruvate complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	107.210, 108.340, 98.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.100 - 1.400
R-factor	0.1788
Rwork	0.178
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.191
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.500
High resolution limit [Å]	1.400	12.000	1.400
Rmerge	0.092	0.036	3.781
Rmeas	0.100	0.040	4.121
Number of reflections	222571	394	40827
<I/σ(I)>	12.66
Completeness [%]	98.9
Redundancy	6.5
CC(1/2)	0.998	0.999	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	PEP 629, MES pH 6.5, MgCl2