8QN5

M. tuberculosis salicylate synthase MbtI in complex with methyl-AMT (new crystal form)

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	2019-04-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980131
Spacegroup name	P 1 21 1
Unit cell lengths	95.635, 83.064, 126.258
Unit cell angles	90.00, 111.66, 90.00

Refinement procedure

Resolution	117.340 - 1.544
R-factor	0.184
Rwork	0.183
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.345	117.345	1.684
High resolution limit [Å]	1.544	4.583	1.544
Rmerge	0.067	0.036	0.798
Rmeas	0.073	0.039	0.870
Rpim	0.027	0.015	0.339
Total number of observations	1487808	74714	65188
Number of reflections	211264	10563	10563
<I/σ(I)>	12.57	36.07	1.62
Completeness [%]	94.7	100	62.1
Completeness (spherical) [%]	78.6	100.0	17.2
Completeness (ellipsoidal) [%]	94.7	100.0	62.1
Redundancy	7.04	7.07	6.17
CC(1/2)	0.998	0.997	0.752
Anomalous completeness (spherical)	78.2	99.8	15.8
Anomalous completeness	94.6	99.8	57.6
Anomalous redundancy	3.6	3.7	3.3
CC(ano)	-0.166	-0.081	-0.010
|DANO|/σ(DANO)	0.6	0.5	0.5

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.544 Å	0.990, 0.990, 0.990
1.697 Å	0.000, 0.000, 0.000
1.702 Å	-0.139, -0.139, -0.139
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	5.6	277	16% PEG 3350, 0.1 M sodium citrate pH 5.6, 2% tacsimate