8ZPE

SFX structure of the alanine racemase from Bacillus subtilis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	293
Detector technology	CCD
Collection date	2021-04-20
Detector	RAYONIX MX225-HS
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	87.600, 108.700, 89.100
Unit cell angles	90.00, 115.00, 90.00

Refinement procedure

Resolution	79.390 - 2.300
R-factor	0.1794
Rwork	0.178
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q72
RMSD bond length	0.008
RMSD bond angle	0.939
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.390	2.400
High resolution limit [Å]	2.300	2.300
Number of reflections	132320	19407
<I/σ(I)>	7.02	1.36
Completeness [%]	100.0
Redundancy	335.85
CC(1/2)	0.970	0.470

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	100 mM Tris-Cl (pH 8.5), 0.25 M MgCl2, and 25% Peg 4K