7KC5
X-ray structure of Lfa-1 I domain in complex with BMS-68852 collected at 273 K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2016-11-04 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.116 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 36.514, 75.412, 133.294 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.650 - 1.860 |
| R-factor | 0.1621 |
| Rwork | 0.159 |
| R-free | 0.21590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f74 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.216 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.650 | 1.927 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Number of reflections | 30778 | 2994 |
| <I/σ(I)> | 12.33 | 1.35 |
| Completeness [%] | 96.5 | 94.93 |
| Redundancy | 7.3 | |
| CC(1/2) | 0.901 | 0.404 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 50 mM Tris pH 8.5, 10 mM MgSO4, 1 mM TCEP and 1 mM BMS-68852 |
