5A3S
Crystal structure of the (SR) Calcium ATPase E2-vanadate complex bound to thapsigargin and TNP-ATP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-06-19 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 130.556, 93.778, 135.692 |
Unit cell angles | 90.00, 107.26, 90.00 |
Refinement procedure
Resolution | 78.906 - 3.300 |
R-factor | 0.211 |
Rwork | 0.210 |
R-free | 0.24490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5a3q |
RMSD bond length | 0.006 |
RMSD bond angle | 0.624 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 93.800 | 3.420 |
High resolution limit [Å] | 3.300 | 3.300 |
Rmerge | 0.100 | 0.860 |
Number of reflections | 47392 | |
<I/σ(I)> | 12.5 | 2.1 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 5.7 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 292 | 19% (W/V) PEG2000-MME, 11% (V/V) GLYCEROL, 100 MM MGCL2, 3% (V/V) T-BUTANOL. THE CRYSTALLIZATION DROP WAS EQUILIBRATED AT 19 DEG C, AND THE CRYSTAL WAS FLASH FROZEN 9 DAYS AFTER SET-UP., pH 6.8 |