| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | IMAGINE |
Temperature [K] _diffrn.ambient_temp | 293.0 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2014-06-07 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.8-4.5 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling #1 _software.classification | SCALEPACK |
Data scaling #2 _software.classification | HKL-3000 |
Phasing _software.classification | PHENIX |
Model building #1 _software.classification | Coot |
Model building #2 _software.classification | O |
Refinement #1 _software.classification | CNS (nCNS 1.0.0) |
Refinement #2 _software.classification | CNS (1.0.0) |
Refinement #3 _software.classification | nCNS (1.0.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 83.189 83.189 67.633 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.540002.800004.50000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 2.630 | 2.280 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 2.490 | 1.890 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 0.337 | 0.627 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 13696 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.50 | 1.70 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.1 | 58.5 | 95.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.3 | 2.6 | 4.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5CCD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-07-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2010 / 0.2140 |
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 |