9LMV

Crystal structure of FAST-ACC-T140D/R132G/S160A mutant in complex with mono(2-hydroxyethyl) terephthalic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97621
Spacegroup name	P 21 21 21
Unit cell lengths	50.852, 50.961, 83.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.540 - 1.570
R-factor	0.10011
Rwork	0.098
R-free	0.14962
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.401
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.630
High resolution limit [Å]	1.570	3.380	1.570
Rmerge	0.046	0.048	0.051
Rmeas	0.052	0.054	0.056
Rpim	0.022	0.023	0.024
Total number of observations	155392
Number of reflections	29953	3033	2949
<I/σ(I)>	29.2
Completeness [%]	95.9	91.3	95.7
Redundancy	5.2	5	5.4
CC(1/2)	0.992	0.996	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.3 M (NH4)2SO4, 0.2 M NaCl, 0.1 M Bis-Tris, pH 6.5