| 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 | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-11-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976261 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.20) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.075 109.791 157.342 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97626 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.038 | 109.791 | 1.300 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.233 | 3.900 | 1.230 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.147 | 0.040 | 1.338 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.159 | 0.044 | 1.459 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.017 | 0.572 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1878429 | 62737 | 184245 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 275738 | 9771 | 29614 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.40 | 15.50 | 0.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.7 | 98.3 | 69.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 6.4 | 6.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XQC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 1.270 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1500 / 0.1819 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4PLP |