8QIJ

Crystallographic Structure of a Salicylate Synthase from M. abscessus (Mab-SaS)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	94.340, 94.760, 102.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.054 - 2.073
Rwork	0.177
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.217
Data reduction software	autoPROC (1.0.5 (20220608))
Data scaling software	autoPROC (1.0.5 (20220608))
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.100	2.109
High resolution limit [Å]	2.070	2.073
Rmerge	0.186	1.281
Rmeas	0.195	1.340
Rpim	0.057	0.389
Number of reflections	56395	2794
<I/σ(I)>	11.9	2.2
Completeness [%]	100.0	100
Redundancy	11.4	11.7
CC(1/2)	0.997	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	23-27% PEG 3350, 0.15-0.25M ammonium sulphate, 0.1M BIS-TRIS (pH 5.5)