| 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 | ESRF BEAMLINE ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-12-13 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.915 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | SCALA (3.3.21) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0049) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 56.093 86.024 128.877 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91500 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 71.550 | 46.986 | 2.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.968 | 6.220 | 1.970 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.112 | 0.036 | 0.521 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.122 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.016 | 0.229 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 136723 | 4644 | 15942 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 22033 | 797 | 2762 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.00 | 15.30 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.7 | 99.8 | 85.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.2 | 5.8 | 5.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XTP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 71.5 - 1.970 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1979 / 0.2544 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4U2A |