| 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 _software.classification | XSCALE |
Data scaling _software.classification | SCALA (3.3.16) |
Phasing _software.classification | MOLREP (10.2.35) |
Refinement _software.classification | REFMAC (5.7.0029) |
| 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} | 35.419 51.468 122.083 90.00 94.06 90.00 |
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 | 121.776 | 40.592 | 1.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.300 | 4.110 | 1.300 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.066 | 0.026 | 0.839 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.074 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.012 | 0.451 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 506407 | 18634 | 63459 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 107256 | 3551 | 15268 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.20 | 22.70 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.8 | 97.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.7 | 5.2 | 4.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4UAT |
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 - 1.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1212 / 0.1685 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4UAR |