8ZPH

SFX reaction state structure (40-60min) of alanine racemase

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)	1
Spacegroup name	P 1 21 1
Unit cell lengths	90.200, 112.900, 91.800
Unit cell angles	90.00, 114.00, 90.00

Refinement procedure

Resolution	67.320 - 2.300
R-factor	0.2014
Rwork	0.201
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q72
RMSD bond length	0.009
RMSD bond angle	1.042
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.320	2.400
High resolution limit [Å]	2.300	2.300
Number of reflections	146722	20700
<I/σ(I)>	5.04	1.09
Completeness [%]	100.0
Redundancy	463
CC(1/2)	0.980	0.260

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