| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97623 |
| Software | |
Data reduction #1 _software.classification | xia2 |
Data reduction #2 _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.2) |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 55.163 71.347 220.185 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97623 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 110.090 | 110.090 | 2.270 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 8.800 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.179 | 0.058 | 1.550 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.200 | 0.066 | 1.731 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.087 | 0.030 | 0.762 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 230237 | 3775 | 20094 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 44950 | 832 | 3864 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.90 | 14.80 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 100.0 | 95.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 4.5 | 5.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.989 | 0.995 | 0.355 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NME |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 110.1 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2149 / 0.2737 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2BCK |