| 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 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-04-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03320 |
| Software | |
Data reduction _software.classification | HKL-2000 (705b) |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Model building _software.classification | PHENIX |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| 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} | 185.735 99.271 133.437 90.00 126.45 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03320 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.446 | 6.650 | 2.446 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.103 | 0.055 | 0.448 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.121 | 0.065 | 0.539 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.063 | 0.032 | 0.294 |
Total number of observations _reflns.pdbx_number_measured_all | 249206 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 71296 | 3693 | 3296 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 99.8 | 93.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.6 | 2.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.776 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XKF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.6 - 2.446 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2107 / 0.2528 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4XKD |