| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-12-16 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91741 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless (0.3.11) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 42 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.149 60.149 61.564 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91741 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 60.150 | 60.150 | 1.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.360 | 4.710 | 1.360 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.069 | 0.076 | 0.465 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.021 | 0.023 | 0.194 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 244067 | 8714 | 18278 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 24811 | 711 | 2961 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.30 | 36.70 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 100.0 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.8 | 12.3 | 6.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.994 | 0.814 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5HOC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-01-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.0 - 1.360 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2327 / 0.2468 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2WQI |