| 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 | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X13 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-11-20 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8123 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | MOLREP |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.6.0117) |
| 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} | 42.200 41.026 71.950 90.0 104.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.81230 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.511 | 20.510 | 1.580 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.405 | 4.740 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.049 | 0.247 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.082 | 0.060 | 0.300 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.030 | 0.130 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 198008 | 5432 | 28955 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 37863 | 1225 | 5460 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.20 | 13.00 | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 95.7 | 97.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 4.4 | 5.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5EHE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-10-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1800 / 0.2110 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HLJ |