Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SLAC LCLS BEAMLINE CXI |
| Synchrotron site | SLAC LCLS |
| Beamline | CXI |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2015-02-15 |
| Detector | CS-PAD CXI-1 |
| Wavelength(s) | 1.393 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 77.750, 77.750, 38.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.450 - 1.665 |
| Rwork | 0.201 |
| R-free | 0.23960 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4n5r |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.570 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.450 | 1.680 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Number of reflections | 15159 | 736 |
| <I/σ(I)> | 3.4 | 1.3 |
| Completeness [%] | 100.0 | |
| Redundancy | 1 | |
| CC(1/2) | 0.923 | 0.411 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 4 | 293 | 10 % NaCl, 0.1 M sodium acetate buffer, pH 4.0, soaked in 100 mM gadoteridol 30 min. before data collection |
