| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-06-07 |
Detector _diffrn_detector.type | ADSC QUANTUM 210r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537 |
| Software | |
Data processing _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 95.460 95.460 81.181 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 82.671 | 29.161 | 2.440 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.314 | 7.320 | 2.310 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.070 | 0.034 | 0.290 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.073 | 0.036 | 0.305 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.012 | 0.095 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 201463 | 5974 | 28083 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 19057 | 658 | 2759 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 22.10 | 17.00 | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.6 | 9.1 | 10.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5X4X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-02-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 82.7 - 2.310 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1726 / 0.2267 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1HW3 |