| 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 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-08-17 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97929 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 212.485 172.148 79.424 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97929 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.280 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 4.740 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.140 | 0.064 | 1.164 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.151 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.056 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 1011343 | - | - |
Total number unique _reflns.number_obs | 146857 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 99.5 | 97.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 7.1 | 6.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.616 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TR4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2163 / 0.2559 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3CMM |