4WWB
High-resolution structure of the Ni-bound form of the Y135F mutant of C. metallidurans CnrXs
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-05-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979725 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 32.401, 32.401, 195.331 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.110 |
R-factor | 0.109 |
Rwork | 0.108 |
R-free | 0.12370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2y39 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.678 |
Data scaling software | SCALA (3.3.21) |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.066 | 39.066 | 1.170 |
High resolution limit [Å] | 1.107 | 3.500 | 1.110 |
Rmerge | 0.053 | 0.333 | |
Rmeas | 0.103 | ||
Rpim | 0.036 | 0.023 | 0.130 |
Total number of observations | 358094 | 11732 | 47857 |
Number of reflections | 42671 | ||
<I/σ(I)> | 16.6 | 28.3 | 7.3 |
Completeness [%] | 98.9 | 99.8 | 96.4 |
Redundancy | 8.4 | 7.2 | 8.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | PEG 3350, HEPES, sodium/potassium phosphate |