4IZ9
Crystal structure of an acetate kinase from Mycobacterium avium bound to an unknown acid-ApCpp conjugate and manganese
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-10-08 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 95.770, 95.770, 141.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.390 - 1.980 |
R-factor | 0.1741 |
Rwork | 0.172 |
R-free | 0.20270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3p4i |
RMSD bond length | 0.010 |
RMSD bond angle | 1.429 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.260 | |
High resolution limit [Å] | 1.980 | 9.840 | 1.980 |
Rmerge | 0.116 | 0.039 | 0.524 |
Number of reflections | 44007 | 393 | 2489 |
<I/σ(I)> | 17.92 | 45.74 | 6.34 |
Completeness [%] | 99.7 | 85.4 | 100 |
Redundancy | 10.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | MyavA.00640.a.A1 PS00663 at 20 mg/mL with 2 mM ApCpp and 2 mM MnCl2 against PACT screen condition A4, 0.1 M SPG buffer pH 7.0, 25% PEG 3350 and 15% ethylene glycol as cryo-protectant, crystal tracking ID 236958a4, unique puck ID lqa0-2, VAPOR DIFFUSION, SITTING DROP, temperature 289K |