4J2T
Inhibitor-bound Ca2+ ATPase
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 | 2011-12-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 70.900, 70.900, 587.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.715 - 3.200 |
| R-factor | 0.2617 |
| Rwork | 0.260 |
| R-free | 0.28590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nan |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.543 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 3.500 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.106 | 0.037 |
| Number of reflections | 31414 | |
| <I/σ(I)> | 15.78 | |
| Completeness [%] | 98.7 | 97.6 |
| Redundancy | 6.81 | 7.11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 100 mM magnesium chloride, 23% w/v PEG6000, 3% tert-butanol, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
