| 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 | SSRF BEAMLINE BL17U |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U |
Temperature [K] _diffrn.ambient_temp | 93 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-11-14 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979073 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | PHENIX (1.8_1069; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 49.395 101.601 109.786 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97907 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.250 | 7.000 | 3.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.216 | 0.066 | 0.513 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 8975 | 1005 | 850 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 99.3 | 96.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.5 | 7.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4R5Y |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.2 - 3.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2245 / 0.3058 |
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 |