8QC4

M. tuberculosis salicylate synthase MbtI in complex with 5-(3-carboxyphenyl)furan-2-carboxylic acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	68.092, 84.001, 93.683
Unit cell angles	90.00, 110.53, 90.00

Refinement procedure

Resolution	22.760 - 1.578
R-factor	0.18
Rwork	0.179
R-free	0.20470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	autoPROC (1.0.5 20220608)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.735	87.735	1.720
High resolution limit [Å]	1.578	4.887	1.578
Rmerge	0.075	0.034	1.111
Rmeas	0.081	0.037	1.202
Rpim	0.031	0.014	0.454
Total number of observations	641863	32107	32504
Number of reflections	93645	4682	4683
<I/σ(I)>	12.71	39.32	1.55
Completeness [%]	94.6	99.8	63.8
Completeness (spherical) [%]	69.1	99.8	15.2
Completeness (ellipsoidal) [%]	94.6	99.8	63.8
Redundancy	6.85	6.86	6.94
CC(1/2)	0.998	0.998	0.625
Anomalous completeness (spherical)	68.9	99.9	15.2
Anomalous completeness	94.4	99.9	63.3
Anomalous redundancy	3.5	3.6	3.5
CC(ano)	-0.252	-0.374	0.020
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.093 Å	0.957, 0.957, 0.957
1.635 Å	0.000, 0.000, 0.000
1.578 Å	0.290, 0.290, 0.290
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	15% PEG 8000, 0.2 M (NH4)2SO4