8W1W

2.03 angstrom resolution crystal structure of as-isolated KatG from Mycobacterium tuberculosis with an MYW-OOH cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-09-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	P 43 21 2
Unit cell lengths	150.674, 150.674, 311.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.988 - 2.033
R-factor	0.1661
Rwork	0.166
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sj2
RMSD bond length	0.022
RMSD bond angle	1.665
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.213	0.096	0.983
Rmeas	0.243	0.109	1.125
Rpim	0.114	0.050	0.536
Total number of observations	774943
Number of reflections	206789	9941	10226
<I/σ(I)>	4.1
Completeness [%]	90.5	81.5	90.6
Redundancy	3.7	4.2	3.6
CC(1/2)		0.983	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	6% PEG4000, 0.1M sodium acetate, 0.17mM N-dodecyl-B-D-maltoside, protein concentration of 15 mg/ml