| 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 | DIAMOND BEAMLINE I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-01-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | DENZO |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| 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} | 53.965 78.762 54.651 90.00 104.64 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 40.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.450 | 5.270 | 2.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.100 | 0.060 | 0.188 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.108 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.040 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 95149 | - | - |
Total number unique _reflns.number_obs | 15069 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 99.9 | 76.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 7.8 | 4.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.953 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5U8I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.7 - 2.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1836 / 0.2306 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3ISB |