| 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 | 2014-07-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.47 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0135) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.25 81.74 86.93 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.47000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.990 | 36.990 | 2.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.490 | 7.880 | 2.490 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.083 | 0.074 | 0.174 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.095 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.038 | 0.041 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 67485 | 2249 | 6143 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 14676 | 522 | 1518 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.20 | 16.10 | 6.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.5 | 94.6 | 68.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.6 | 4.3 | 4.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.989 | 0.989 | 0.950 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5F5Q |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-12-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.0 - 2.520 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1845 / 0.2509 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2OW4 |