8CZP

2.25 angstrom resolution crystal structure of as-isolated KatG from Mycobacterium tuberculosis with an MYW 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	2022-01-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97946
Spacegroup name	P 42 21 2
Unit cell lengths	150.699, 150.699, 155.491
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.675 - 2.250
R-factor	0.2412
Rwork	0.240
R-free	0.28340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sj2
RMSD bond length	0.011
RMSD bond angle	1.046
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	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.199	0.103	0.982
Rmeas	0.223	0.116	1.109
Rpim	0.099	0.051	0.502
Total number of observations	410612
Number of reflections	83641	4310	4171
<I/σ(I)>	3.6
Completeness [%]	98.2	93.4	99.3
Redundancy	4.9	4.9	4.6
CC(1/2)		0.981	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	6% PEG4000, 0.1M NA ACETATE, 0.17MM N-DODECYL-B-D-MALTOSIDE PROTEIN CONCENTRATION OF 15 mg/ml.