6LTV
Crystal Structure of I122A/I330A variant of S-adenosylmethionine synthetase from Cryptosporidium hominis in complex with ONB-SAM (2-nitro benzyme S-adenosyl-methionine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-09-13 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 63.169, 100.167, 66.945 |
Unit cell angles | 90.00, 95.99, 90.00 |
Refinement procedure
Resolution | 48.280 - 1.870 |
R-factor | 0.1639 |
Rwork | 0.162 |
R-free | 0.19410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4odj |
RMSD bond length | 0.025 |
RMSD bond angle | 2.378 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.3) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.280 | 1.920 |
High resolution limit [Å] | 1.870 | 1.870 |
Rmerge | 0.095 | 0.776 |
Rmeas | 0.104 | 0.844 |
Rpim | 0.041 | 0.327 |
Total number of observations | 441998 | |
Number of reflections | 67224 | 4025 |
<I/σ(I)> | 15.2 | |
Completeness [%] | 99.1 | 91.7 |
Redundancy | 6.6 | 6.3 |
CC(1/2) | 0.997 | 0.837 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 285.15 | 12.5 % MPD (v/v), 12.5 % PEG 1000 (w/v) , 12.5 % PEG 3350 (w/v), 0.1 MES/imidazole pH 6.5, 0.03 M sodium phosphate dibasic dihydrate, 0.03 M ammonium sulfate and 0.03 M sodium nitrate |