| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-08-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97939 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | XSCALE |
Data scaling #1 _software.classification | Aimless (0.3.5) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | PHASER (2.5.6) |
Refinement _software.classification | BUSTER (2.10.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.38 80.98 84.02 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97939 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 58.310 | 58.310 | 2.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.370 | 10.600 | 2.370 |
Rmerge _reflns_shell.Rmerge_I_obs | - | 0.034 | 0.918 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.045 | 1.178 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 497 | 3354 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11373 | 231 | 1495 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.40 | 17.97 | 1.53 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 94.7 | 93.8 |
Multiplicity _reflns.pdbx_redundancy | 4.0 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U6A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 58.3 - 2.370 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1910 / 0.2480 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2RF5 |