| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-02-09 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | .9173 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | SCALA |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 47.99 62.37 72.31 69.81 85.76 87.05 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91730 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 38.268 | 38.268 | 1.930 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.880 | 8.410 | 1.880 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.057 | 0.033 | 0.272 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.144 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.099 | 0.048 | 0.643 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 122779 | 1514 | 9263 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 57349 | 702 | 4245 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.60 | 18.70 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.9 | 97.7 | 89.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.1 | 2.2 | 2.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4Z76 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-04-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.3 - 1.880 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1840 / 0.2296 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |