4O8T
Structure of sortase A C207A mutant from Streptococcus pneumoniae
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9772 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 155.570, 113.330, 81.340 |
| Unit cell angles | 90.00, 90.80, 90.00 |
Refinement procedure
| Resolution | 46.500 - 2.480 |
| R-factor | 0.1846 |
| Rwork | 0.182 |
| R-free | 0.22390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fn5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.226 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 91.598 | 47.151 | 2.610 |
| High resolution limit [Å] | 2.480 | 7.840 | 2.480 |
| Rmerge | 0.038 | 0.547 | |
| Rpim | 0.022 | 0.311 | |
| Total number of observations | 6601 | 29473 | |
| Number of reflections | 50010 | ||
| <I/σ(I)> | 10.8 | 23.3 | 2.5 |
| Completeness [%] | 99.9 | 99.6 | 99.7 |
| Redundancy | 4.2 | 4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Microbatch, Under oil | 7 | 293 | 0.2M tri-ammonium citrate pH 7.0, 20%(w/v) PEG3350, 1.0M Guanidine hydrochloride, Microbatch, Under oil, temperature 293K |
