| 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 | ELETTRA BEAMLINE 5.2R |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ELETTRA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.2R |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-12-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data reduction #1 _software.classification | XDS (January 10, 2014) |
Data reduction #2 _software.classification | XSCALE |
Data scaling #1 _software.classification | Aimless (0.2.8) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.832 117.832 86.880 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.760 | 48.760 | 2.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 8.910 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.099 | 0.020 | 0.938 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.006 | 0.278 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 356554 | 6502 | 32018 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 27800 | 569 | 2652 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 24.00 | 96.10 | 2.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.5 | 98.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.8 | 11.4 | 12.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.880 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U8D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.8 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1973 / 0.2486 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 4UPG |