5DQF
Horse Serum Albumin (ESA) in complex with Cetirizine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 |
| Unit cell lengths | 94.234, 94.234, 141.893 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 80.000 - 2.150 |
| R-factor | 0.1912 |
| Rwork | 0.189 |
| R-free | 0.24070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3v08 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.401 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 80.000 | 80.000 | 2.190 |
| High resolution limit [Å] | 2.150 | 5.840 | 2.150 |
| Rmerge | 0.070 | 0.030 | 0.947 |
| Rmeas | 0.073 | 0.033 | |
| Rpim | 0.027 | 0.012 | 0.363 |
| Total number of observations | 297500 | ||
| Number of reflections | 38645 | ||
| <I/σ(I)> | 9.7 | ||
| Completeness [%] | 99.8 | 97.8 | 100 |
| Redundancy | 7.7 | 7.5 | 7.7 |
| CC(1/2) | 0.999 | 0.785 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 1 ul of 30 mg/mL protein in 10 mM Tris pH 7.5, 150 mM NaCl was mixed with 1ul of the well condition: 100 mM Tris pH 7.5, 1800 mM (NH4)2SO4, 87.5 mM NaBr, 2.5% w/v PEG 8K |
