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. |