| 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 | 2013-03-09 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.987 |
| Software | |
Data scaling _software.classification | Aimless (0.1.29) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.756 96.541 57.854 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98700 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.940 | 29.940 | 1.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.780 | 8.910 | 1.780 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.032 | 0.781 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.014 | 0.351 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 139341 | 1285 | 5165 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 21809 | 211 | 996 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.80 | 38.40 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.1 | 97.8 | 77.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 6.1 | 5.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.822 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5CQ4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-07-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 1.782 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1954 / 0.2232 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |