| 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 ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-05-12 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0332 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | XSCALE |
Data scaling _software.classification | XSCALE (2.5.2) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1690) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 116.13 116.13 120.27 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03320 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.280 | 10.200 | 2.280 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.030 | 0.540 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.061 | 0.033 | 0.646 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 307464 | 3678 | 22770 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 38004 | 500 | 2744 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 21.43 | 55.71 | 3.84 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 98.2 | 99.7 |
Multiplicity _reflns.pdbx_redundancy | 8.1 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TMZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.7 - 2.280 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1997 / 0.2386 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4NCN |