5HLV
Crystal structure of calcium and zinc-bound human S100A8 in space group P212121
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-29 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.930, 85.090, 197.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.260 - 2.200 |
| R-factor | 0.1836 |
| Rwork | 0.182 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mr8 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.439 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10_2152: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 42972 | |
| <I/σ(I)> | 12.54 | 3.08 |
| Completeness [%] | 96.5 | 99.6 |
| Redundancy | 6.1 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 0.2 M ammonium acetate, 0.1 M Na acetate pH 4.0, 15% PEG 3350, 0.4% 2,2,2-trifluoroethanol |
