| 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 | 2011-11-10 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95369 |
| Software | |
Data scaling #1 _software.classification | Aimless (0.1.27) |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | PHENIX |
Refinement #2 _software.classification | REFMAC |
| 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} | 98.625 138.657 165.386 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95369 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.811 | 19.810 | 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 | 0.430 | 0.045 | 6.410 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.066 | 0.007 | 1.054 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 4650184 | 21820 | 197267 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 107885 | 573 | 5270 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.70 | 83.80 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 76.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 43.1 | 38.1 | 37.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 1.000 | 0.615 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5ESD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-11-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.8 - 2.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2105 / 0.2354 |
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 |