| 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 | DIAMOND BEAMLINE I02 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I02 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-03-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9796 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0155) |
| 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} | 43.807 54.057 69.950 90.00 91.94 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97960 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.780 | 43.780 | 1.220 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.200 | 6.570 | 1.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.073 | 0.043 | 0.765 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.091 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.054 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 250958 | - | - |
Total number unique _reflns.number_obs | 98722 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.0 | 94.0 | 97.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.5 | 2.7 | 2.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.991 | 0.522 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5M1K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.8 - 1.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1832 / 0.2087 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |