3LDP
Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-03-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9730 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.243, 74.621, 89.502 |
Unit cell angles | 90.00, 99.80, 90.00 |
Refinement procedure
Resolution | 15.000 - 2.200 |
R-factor | 0.21272 |
Rwork | 0.206 |
R-free | 0.29778 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.660 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.130 | 0.524 |
Number of reflections | 30002 | |
<I/σ(I)> | 8.5 | 1.3 |
Completeness [%] | 81.9 | 47.2 |
Redundancy | 2.5 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.1M Tris buffer, 25% Peg3350, 0.1M Na,K tartrate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |