| 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 | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-02-05 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97857 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALEPACK |
Data scaling #2 _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 367.258 367.258 187.069 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97857 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 8.850 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 8.690 | 20.800 | 8.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.189 | 0.093 | 0.529 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.210 | 0.109 | 0.592 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.093 | 0.056 | 0.264 |
Total number of observations _reflns.pdbx_number_measured_all | 37449 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 7324 | 367 | 365 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 98.9 | 94.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 3.5 | 4.8 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.987 | 0.794 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4X96 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-12-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 8.690 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2096 / 0.2286 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4X90 |