| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 110 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-04-09 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537 |
| Software | |
Data reduction _software.classification | MOSFLM (0.1.27) |
Data scaling _software.classification | SCALA (3.3.20) |
Phasing _software.classification | MOLREP (11.0.05) |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0071) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 52.32 54.58 56.39 90.00 107.31 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 53.836 | 23.142 | 1.230 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.170 | 3.700 | 1.170 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.081 | 0.047 | 0.694 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.087 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.019 | 0.276 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 729152 | 24197 | 104869 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 101724 | 3305 | 14688 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.20 | 10.20 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 98.9 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.2 | 7.3 | 7.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TLJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.1 - 1.170 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1316 / 0.1591 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1bso |