31RR
Mycobacterium abscessus Phophopantheteinyl transferase PptAb in complex with 4-(tert-butyl)-2-((3,4-dihydro-2H-pyrrol-5-yl)amino)phenol (compound 2d)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2026-02-05 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.979260 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 62.500, 81.996, 55.671 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.670 - 1.500 |
| R-factor | 0.1924 |
| Rwork | 0.190 |
| R-free | 0.23050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless (0.8.3) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.671 | 55.671 | 1.548 |
| High resolution limit [Å] | 1.500 | 4.412 | 1.504 |
| Rmerge | 0.131 | 0.049 | 1.113 |
| Rmeas | 0.137 | 0.051 | 1.159 |
| Rpim | 0.038 | 0.014 | 0.318 |
| Total number of observations | 25412 | 25715 | |
| Number of reflections | 40042 | 2002 | 2002 |
| <I/σ(I)> | 9.19 | 18.98 | 2.36 |
| Completeness [%] | 95.4 | 100 | 95.1 |
| Completeness (spherical) [%] | 100.0 | 53.4 | |
| Completeness (ellipsoidal) [%] | 100.0 | 95.1 | |
| Redundancy | 13.16 | 12.69 | 12.84 |
| CC(1/2) | 0.997 | 0.998 | 0.745 |
| Anomalous completeness (spherical) | 100.0 | 53.8 | |
| Anomalous completeness | 100.0 | 95.3 | |
| Anomalous redundancy | 7.3 | 6.6 | |
| CC(ano) | -0.454 | -0.094 | |
| |DANO|/σ(DANO) | 0.3 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 285 | 0,2 M (NH4)2 tartrate 20% (v/v) PEG 3350 |
