| 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 | APS BEAMLINE 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-07-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.3.5) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | BUSTER-TNT (2.11.7) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 145.084 140.968 87.522 90.00 125.77 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 70.480 | 70.480 | 2.570 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.220 | 4.450 | 2.220 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.066 | 0.033 | 0.479 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.075 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.036 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 286999 | - | - |
Total number unique _reflns.number_obs | 69626 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 98.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 4.0 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half | 0.999 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5K72 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-05-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 58.9 - 2.220 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2150 / 0.2250 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2NRU |