5YZU
Crystal structure of KAS III from Acinetobacter baumannii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-05 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.004, 88.395, 77.613 |
| Unit cell angles | 90.00, 116.48, 90.00 |
Refinement procedure
| Resolution | 28.755 - 2.122 |
| R-factor | 0.2007 |
| Rwork | 0.198 |
| R-free | 0.25540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3led |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.907 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
| Rmerge | 0.067 | 0.035 | 0.467 |
| Rmeas | 0.080 | 0.042 | 0.575 |
| Rpim | 0.044 | 0.022 | 0.330 |
| Total number of observations | 117368 | ||
| Number of reflections | 39643 | 4030 | 4010 |
| <I/σ(I)> | 14.7 | ||
| Completeness [%] | 98.3 | 98 | 99.2 |
| Redundancy | 3 | 3.4 | 2.7 |
| CC(1/2) | 0.998 | 0.813 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | 0.2M calcium acetate, , 0.1M Tris pH 7.0, 20% (w/v) PEG 3000 |
