| 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 | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-02-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.008 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing #1 _software.classification | SOLVE |
Phasing #2 _software.classification | RESOLVE |
Refinement _software.classification | PHENIX |
| 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} | 83.96 99.11 85.41 90.00 105.77 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00800 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.415 | 45.415 | 2.560 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 11.180 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.072 | 0.024 | 1.276 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.087 | 0.029 | 1.722 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 85113 | 1017 | 4087 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.35 | 39.18 | 0.57 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.8 | 97.9 | 60.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.3 | 2.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.157 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NML |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.4 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2380 / 0.2646 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |