| 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 | 2016-04-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | Aimless (0.5.27) |
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} | 43.453 53.597 69.852 90.0 91.8 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.430 | 43.430 | 1.120 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.100 | 6.020 | 1.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.046 | 0.970 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.094 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.052 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 409240 | - | - |
Total number unique _reflns.number_obs | 129065 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.4 | 99.3 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.4 | 3.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.994 | 0.401 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5M1P |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.4 - 1.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2222 / 0.2348 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |