5TR4
Structure of Ubiquitin activating enzyme (Uba1) in complex with ubiquitin and TAK-243
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 212.485, 172.148, 79.424 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.2171 |
| Rwork | 0.216 |
| R-free | 0.25590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cmm |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.303 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
| Rmerge | 0.140 | 0.064 | 1.164 |
| Rmeas | 0.151 | ||
| Rpim | 0.056 | ||
| Total number of observations | 1011343 | ||
| Number of reflections | 146857 | ||
| <I/σ(I)> | 6 | ||
| Completeness [%] | 98.8 | 99.5 | 97 |
| Redundancy | 6.9 | 7.1 | 6.7 |
| CC(1/2) | 0.995 | 0.616 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 70 mM Na malonate pH 6.0, 70 mM malic acid, 70 mM Na citrate, 10-15% peg-3350 |
