4ZZ1
HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({4-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-2-CARBONYL}-AMINO)-PENTANEDIOIC ACID
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 | 75.344, 75.344, 100.736 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.871 - 1.351 |
| R-factor | 0.1402 |
| Rwork | 0.140 |
| R-free | 0.15770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4X79 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.163 |
| 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 | 1.370 |
| High resolution limit [Å] | 1.350 | 3.660 | 1.350 |
| Rmerge | 0.070 | 0.052 | 0.430 |
| Rmeas | 0.074 | 0.055 | 0.491 |
| Rpim | 0.023 | 0.019 | 0.231 |
| Total number of observations | 698175 | ||
| Number of reflections | 71990 | ||
| <I/σ(I)> | 18.7 | ||
| Completeness [%] | 98.9 | 90.3 | 88.9 |
| Redundancy | 9.7 | 8.9 | 3.6 |
| CC(1/2) | 0.996 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 18 % PEG4000, 2 % PEG400, 0.33 M NaCl |
