4DUB
cytochrome P450 BM3h-9D7 MRI sensor bound to dopamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-12-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.912, 153.578, 61.098 |
Unit cell angles | 90.00, 95.10, 90.00 |
Refinement procedure
Resolution | 38.580 - 1.700 |
R-factor | 0.166 |
Rwork | 0.164 |
R-free | 0.20360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ij2 |
RMSD bond length | 0.028 |
RMSD bond angle | 2.094 |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP ((ccp4 6.1)) |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.143 | 39.143 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.023 | 0.663 | |
Total number of observations | 12699 | 59230 | |
Number of reflections | 115485 | ||
<I/σ(I)> | 13.7 | 22.1 | 1.2 |
Completeness [%] | 97.7 | 96.8 | 97.9 |
Redundancy | 3.5 | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 300 | 0.1 M sodium cacadylate, pH 5.5, 0.14 M Ca(Ac)2, 14 % PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 300K |