9WR1

Ala/Ser-specific racemase in complex with PLP-L-Ala

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	2023-12-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	58.184, 150.203, 104.085
Unit cell angles	90.00, 100.70, 90.00

Refinement procedure

Resolution	48.460 - 2.400
R-factor	0.21215
Rwork	0.210
R-free	0.25962
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.355
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.460	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.178	1.062
Rmeas	0.193	1.146
Rpim	0.073	0.428
Total number of observations		32469
Number of reflections	68557	4594
<I/σ(I)>	8.4	2.1
Completeness [%]	100.0
Redundancy	6.9	7.1
CC(1/2)	0.995	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG400, HEPES buffer, NaCl