| 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 ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-09-15 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.87260 |
| Software | |
Data reduction #1 _software.classification | XDS (March 30, 2013) |
Data reduction #2 _software.classification | XSCALE |
Data scaling #1 _software.classification | Aimless (0.1.29) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | PHASER (2.5.2) |
Model building _software.classification | O (15.0.0) |
Refinement _software.classification | BUSTER (2.10.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 83.85 83.85 105.82 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87260 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 41.930 | 41.930 | 3.080 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.900 | 8.700 | 2.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.014 | 0.508 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.031 | 0.008 | 0.275 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 41585 | 1505 | 6765 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 9423 | 370 | 1509 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.50 | 70.70 | 3.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.1 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.4 | 4.1 | 4.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.853 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4W5W |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-08-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.9 - 2.900 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1957 / 0.2495 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3T15 |