6B2M
LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase in complex with coenzyme A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-31 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 107.362, 107.362, 319.849 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.746 - 2.088 |
| R-factor | 0.1966 |
| Rwork | 0.195 |
| R-free | 0.23350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5udq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.951 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.950 | 47.950 | 2.120 |
| High resolution limit [Å] | 2.090 | 11.430 | 2.090 |
| Rmerge | 0.091 | 0.022 | 0.990 |
| Rmeas | 0.100 | 0.025 | 1.083 |
| Rpim | 0.040 | 0.011 | 0.433 |
| Total number of observations | 679519 | 3931 | 31733 |
| Number of reflections | 111492 | 795 | 5293 |
| <I/σ(I)> | 14.7 | 43.7 | 1.8 |
| Completeness [%] | 99.7 | 97.2 | 97.1 |
| Redundancy | 6.1 | 4.9 | 6 |
| CC(1/2) | 0.998 | 0.999 | 0.509 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 294.15 | 5 ul 28 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) containing 0.9 mM coenzyme A were mixed with 5 ul of reservoir solution. Hanging drop reservoir contained 100 ul of 30.0% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 100 mM ammonium sulfate. |
