4ZYY
Human GAR transformylase in complex with GAR and (S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid (AGF118)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CMOS |
| Collection date | 2014-08-24 |
| Detector | RDI CMOS_8M |
| Wavelength(s) | 1.0001 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 75.005, 75.005, 100.853 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.832 - 1.850 |
| R-factor | 0.1703 |
| Rwork | 0.168 |
| R-free | 0.19590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4X76 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.056 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.064 | 0.045 | 0.488 |
| Rmeas | 0.067 | 0.048 | 0.532 |
| Rpim | 0.021 | 0.015 | 0.204 |
| Total number of observations | 270530 | ||
| Number of reflections | 28587 | ||
| <I/σ(I)> | 19 | ||
| Completeness [%] | 99.4 | 96.5 | 93.2 |
| Redundancy | 9.5 | 9.9 | 5.8 |
| CC(1/2) | 0.998 | 0.879 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 18 % PEG4000, 2 % PEG400, 0.33 M NaCl |
