| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-10-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92819 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | PHASER (2.6.1) |
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} | 42.034 128.290 46.794 90.0 101.9 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92819 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.750 | 42.750 | 1.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.430 | 6.400 | 1.430 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.021 | 0.881 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.068 | 0.025 | 1.049 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.035 | 0.012 | 0.562 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 89178 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.7 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 4.0 | 3.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.568 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NPZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.2 - 1.430 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1841 / 0.2137 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PHASER |