7NEI
Polyester Hydrolase Leipzig 7 (PHL7) in the unliganded state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976260 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.350, 97.680, 101.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.220 - 1.300 |
| R-factor | 0.133 |
| Rwork | 0.132 |
| R-free | 0.15940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | homology model |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.936 |
| Data reduction software | XDS (20200417) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 56.350 | 49.219 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.070 | 0.027 | 1.404 |
| Rmeas | 0.073 | 0.028 | 1.520 |
| Rpim | 0.020 | 0.008 | 0.565 |
| Total number of observations | 1548512 | ||
| Number of reflections | 127681 | 956 | 3754 |
| <I/σ(I)> | 18.9 | ||
| Completeness [%] | 93.0 | 99.3 | 56.5 |
| Redundancy | 12.1 | 11.9 | 7 |
| CC(1/2) | 1.000 | 0.999 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 292 | 100 mM sodium citrate 20 % (w/v) PEG 4,000 20 % (v/v) 2-propanol |
