| 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 | SLS BEAMLINE X06DA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06DA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-05-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97639 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | HKL |
Data scaling _software.classification | SCALA (3.3.16) |
Phasing _software.classification | MOLREP (10.2.35) |
Refinement _software.classification | REFMAC (5.5.0109) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 51.288 69.767 125.793 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97639 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.715 | 47.492 | 1.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.450 | 4.590 | 1.450 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.065 | 0.022 | 0.710 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.071 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.010 | 0.353 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 502549 | 17322 | 52122 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 80244 | 2803 | 11061 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.00 | 26.40 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.9 | 94.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 6.2 | 4.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4UAU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 1.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1785 / 0.2108 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4UAR |