| 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 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2010-07-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.73964 |
| Software | |
Data scaling #1 _software.classification | Aimless (0.1.29) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (phenix.refine: dev_1450) |
| 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} | 125.591 203.221 207.404 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.73964 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.350 | 49.350 | 2.290 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.250 | 12.320 | 2.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.141 | 0.078 | 0.967 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.057 | 0.032 | 0.403 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1749112 | 11332 | 82873 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 250626 | 1693 | 12354 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.20 | 30.90 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.3 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.7 | 6.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.993 | 0.680 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TOC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 2.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1539 / 0.1915 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3IS7 |