4ZYX
Human GAR transformylase in complex with GAR and (S)-2-({4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-2-carbonyl}amino)pentanedioic acid (AGF117)
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 | 75.328, 75.328, 100.856 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.897 - 1.650 |
| R-factor | 0.1596 |
| Rwork | 0.159 |
| R-free | 0.18120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4X75 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.104 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (phenix.refine 1.9) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
| Rmerge | 0.061 | 0.043 | 0.426 |
| Rmeas | 0.064 | 0.046 | 0.460 |
| Rpim | 0.019 | 0.014 | 0.167 |
| Total number of observations | 429232 | ||
| Number of reflections | 40368 | ||
| <I/σ(I)> | 21.9 | ||
| Completeness [%] | 99.7 | 95 | 99.1 |
| Redundancy | 10.6 | 10.1 | 6.9 |
| CC(1/2) | 0.998 | 0.899 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 18 % PEG4000, 2 % PEG400, 0.33 M NaCl |
