4ZZ2
HUMAN GAR TRANSFORMYLASE IN COMPLEX WITH GAR AND (S)-2-({5-[3-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-6-YL)-PROPYL]-THIOPHENE-3-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 | 75.577, 75.577, 100.995 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 39.981 - 1.451 |
| R-factor | 0.1422 |
| Rwork | 0.141 |
| R-free | 0.16240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4X7A |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.144 |
| 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 | 1.480 |
| High resolution limit [Å] | 1.450 | 3.940 | 1.450 |
| Rmerge | 0.066 | 0.046 | 0.521 |
| Rmeas | 0.069 | 0.049 | 0.580 |
| Rpim | 0.021 | 0.015 | 0.247 |
| Total number of observations | 613832 | ||
| Number of reflections | 59354 | ||
| <I/σ(I)> | 18.2 | ||
| Completeness [%] | 99.6 | 96.2 | 96.8 |
| Redundancy | 10.3 | 10.1 | 4.9 |
| CC(1/2) | 0.998 | 0.824 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 18 % PEG4000, 2 % PEG400, 0.33 M NaCl |
