| 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 I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-02-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96864 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.5) |
Phasing _software.classification | MOLREP |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0151) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 256.044 256.044 187.350 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96864 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.090 | 49.090 | 2.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 12.200 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.207 | 0.054 | 1.501 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.244 | 0.067 | 1.765 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.129 | 0.039 | 0.919 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 197467 | 2250 | 15577 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 57577 | 729 | 4478 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.20 | 17.10 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 97.7 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.1 | 3.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.975 | 0.986 | 0.315 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5LEW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-06-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 143.1 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1959 / 0.2306 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2HNH |