8RJ1

Crystal structure of mutant aspartase from Caenibacillus caldisaponilyticus in the closed loop conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9654
Spacegroup name	P 32 2 1
Unit cell lengths	164.182, 164.182, 86.819
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.440 - 3.100
R-factor	0.20685
Rwork	0.204
R-free	0.25891
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.505
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.440	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.364	2.342
Rmeas	0.377	2.428
Rpim	0.097	0.637
Total number of observations		63226
Number of reflections	24734	4419
<I/σ(I)>	8.9	1.4
Completeness [%]	99.9
Redundancy	14.7	14.3
CC(1/2)	0.995	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M MgCl2, 0.1 M Tris pH 8.5, and 20% (w/v) PEG 8000