| 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 | CLSI BEAMLINE 08ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-09-14 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX |
| 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} | 83.857 102.707 84.905 90.00 98.54 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97949 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.330 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.290 | 6.210 | 2.290 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.152 | 0.073 | 0.827 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.176 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.095 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 191921 | - | - |
Total number unique _reflns.number_obs | 59195 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.1 | 99.6 | 85.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.7 | 2.6 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.992 | 0.558 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TLW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.8 - 2.290 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1520 / 0.1911 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2QUT |