6RXA

EDDS lyase variant D290M/Y320M with bound formate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0723
Spacegroup name	F 2 2 2
Unit cell lengths	143.892, 144.936, 146.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.265 - 1.440
R-factor	0.1728
Rwork	0.172
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g3d
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14rc1_3161)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.950	71.950	1.450
High resolution limit [Å]	1.430	7.830	1.430
Rmerge	0.081	0.026	1.163
Rmeas	0.094	0.029	1.343
Rpim	0.046	0.014	0.662
Total number of observations	554372	3845	27432
Number of reflections	139233	928	6874
<I/σ(I)>	8.2	34.8	1
Completeness [%]	99.9	99.5	99.9
Redundancy	4	4.1	4
CC(1/2)	0.998	0.998	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	3 M sodium formate, 200 mM Bis-Tris propane, pH 6.5