| 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 | LNLS BEAMLINE W01B-MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | W01B-MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-03-26 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.459 |
| Software | |
Data scaling _software.classification | HKL-2000 (1.8.4) |
Phasing _software.classification | PHASER (2.5.6) |
Refinement _software.classification | PHENIX (1.12) |
| 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} | 46.076 65.839 90.420 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.45900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.670 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 3.200 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.105 | 0.068 | 0.723 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.111 | 0.071 | 0.818 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.020 | 0.374 |
Total number of observations _reflns.pdbx_number_measured_all | 359908 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37066 | 4895 | 4479 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.7 | 98.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.7 | 12.3 | 4.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.735 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6MQD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-10-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.6 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1571 / 0.1910 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6B80 |