7BXP

2-amino-3-ketobutyrate CoA ligase from Cupriavidus necator

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.376, 105.847, 67.744
Unit cell angles	90.00, 105.79, 90.00

Refinement procedure

Resolution	41.090 - 1.800
R-factor	0.1656
Rwork	0.164
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fc4
RMSD bond length	0.006
RMSD bond angle	0.788
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.100	1.870
High resolution limit [Å]	1.800	1.800
Number of reflections	73094	10613
<I/σ(I)>	22.6
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.999	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dehydrate pH 5.6, 30% w/v PEG400, 4% w/v PEG P 400