| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | ALS BEAMLINE 8.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-03-27 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9775 |
| Software | |
Data scaling _software.classification | HKL-2000 |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (phenix.refine: 1.8.4_1496) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 51.106 159.050 51.184 90.00 106.14 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97750 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 50.000 |
High resolution limit [Å] _reflns.d_resolution_high | 1.840 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.211 |
| Rmeas | - |
| Rpim | - |
| Total number of observations | - |
Total number unique _reflns.number_obs | 61578 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.30 |
Completeness [%] _reflns.percent_possible_obs | 100.0 |
Multiplicity _reflns.pdbx_redundancy | 3.2 |
| CC(1/2) | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U7W |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.8 - 1.899 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1582 / 0.2034 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | MAD data set of the same MxaA Reductase construct |