| 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 | ELETTRA BEAMLINE 5.2R |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ELETTRA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.2R |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-11-03 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97180 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.17) |
Phasing #1 _software.classification | SHELX |
Phasing #2 _software.classification | SHELXD |
Refinement _software.classification | PHENIX |
| 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} | 103.442 103.442 141.225 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.570 | 48.570 | 1.940 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 9.110 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | 0.046 | 0.724 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.094 | 0.050 | 0.784 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.035 | 0.019 | 0.297 |
Total number of observations _reflns.pdbx_number_measured_all | 479085 | - | - |
Total number unique _reflns.number_obs | 69127 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 15.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 99.2 | 96.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.4 | 6.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.846 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NA6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-02-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.6 - 1.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1731 / 0.2001 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |