| 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 | BESSY BEAMLINE 14.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BESSY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-05-16 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97989 |
| Software | |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | REFMAC (5.7.0032) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.255 73.110 83.137 71.81 77.19 85.69 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97989 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 77.231 | 45.427 | 2.360 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.243 | 7.090 | 2.243 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.055 | 0.026 | 0.333 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.077 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.026 | 0.333 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 101646 | 3195 | 13271 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 58293 | 1867 | 7810 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.60 | 19.00 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.1 | 92.3 | 83.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.7 | 1.7 | 1.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5C80 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-06-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.5 - 2.243 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1683 / 0.2370 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4LWZ |