| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-01-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | Aimless (0.2.7) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 135.38 138.06 211.85 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.070 | 46.070 | 3.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 | 15.300 | 3.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.101 | 0.021 | 0.664 |
| Rmeas | - | - | - |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.014 | 0.436 |
Total number of observations _reflns_shell.number_measured_all | - | 2154 | 13499 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 77432 | 651 | 4390 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.60 | 33.80 | 1.70 |
Completeness [%] _reflns_shell.percent_possible_all | - | 95.1 | 97.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.3 | 3.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.577 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U0D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 115.7 - 3.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2457 / 0.2670 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3H47 |