5DBY
Crystal Structure of Equine Serum Albumin in Complex with Diclofenac and Naproxen Obtained in Displacement Experiment
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-08-06 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 61 |
| Unit cell lengths | 94.320, 94.320, 141.690 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.010 - 2.350 |
| R-factor | 0.19499 |
| Rwork | 0.193 |
| R-free | 0.23397 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ot2 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.930 |
| Data reduction software | XDS (VERSION July 4,2012) |
| Data scaling software | XSCALE (VERSION July 4,2012) |
| Phasing software | REFMAC (5.8.0124) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.450 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.077 | 0.989 |
| Number of reflections | 29700 | |
| <I/σ(I)> | 15.37 | 2.03 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.09 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 2.0 M ammonium sulfate, 0.1 M acetate buffer pH 5.0, unliganded crystal was soaked in the diclofenac solution for 1h and transferred to the naproxen solution for 1h |
