9WRG

Amino acid racemase in complex with PLP-D-allo-Ile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	64.142, 133.562, 136.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.690 - 2.680
R-factor	0.15896
Rwork	0.157
R-free	0.19495
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.455
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.730
High resolution limit [Å]	2.680	7.270	2.680
Rmerge		0.048	0.557
Rmeas		0.052	0.616
Rpim		0.020	0.262
Number of reflections	33672	1857	1630
<I/σ(I)>	4
Completeness [%]	100.0	100	100
Redundancy	6.4	6.2	5.5
CC(1/2)	0.990	0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	MPD, Na acetate buffer