8W1X

2.35-angstrom resolution intermediate crystal structure of KatG from Mycobacterium tuberculosis with an MYW-OOH cofactor soaked with peroxide for 5 minutes

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	2020-07-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	P 42 21 2
Unit cell lengths	150.463, 150.463, 155.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.720 - 2.350
R-factor	0.1928
Rwork	0.191
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sj2
RMSD bond length	0.009
RMSD bond angle	1.035
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.201	0.058	0.951
Rmeas	0.235	0.067	1.128
Rpim	0.119	0.032	0.594
Total number of observations	239629
Number of reflections	67568	3265	3393
<I/σ(I)>	3.7
Completeness [%]	90.6	80.7	92.6
Redundancy	3.5	3.7	3.4
CC(1/2)		0.994	0.405

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