6WGY
Crystal structure of a Putative citrate synthase 2 from Mycobacterium bovis in complex with citrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-02-17 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 127.140, 153.370, 100.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.430 - 2.300 |
R-factor | 0.1748 |
Rwork | 0.174 |
R-free | 0.22520 |
Structure solution method | SAD |
RMSD bond length | 0.007 |
RMSD bond angle | 0.813 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | SHELXDE |
Refinement software | PHENIX (1.18rc4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.093 | 0.050 | 0.640 |
Rmeas | 0.097 | 0.053 | 0.663 |
Number of reflections | 87868 | 1097 | 6418 |
<I/σ(I)> | 19.33 | 40.54 | 5.07 |
Completeness [%] | 99.9 | 98 | 99.8 |
Redundancy | 14.398 | 10.989 | 14.528 |
CC(1/2) | 0.999 | 0.998 | 0.956 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 290 | Micolytic MCSG-1 screen, condition D7: 20% (w/V) PEG 3000, 100mM sodium citrate tribasic / citric acid pH 5.5: MyboA.00896.a.AE1.PS38615 (originally labelled as MythA.10611.a.AE1.PS38615) at 34.35 mg/ml. For phasing the crystal was incubated for 20sec in a mix of 90% reservoir and 10% 2.5M NaI in ethylene glycol, followed by an incubation for 20sec in 80% reservoir and 20% 2.5M NaI in ethylene glycol. The sample was then vitirfied. tray 314035d7: cryo: 20% PEG with 2.5M NaI: puck dvf9-2. |