| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-07-17 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | BUSTER-TNT (BUSTER 2.10.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 41.343 88.092 59.590 90.00 103.24 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.330 | 6.320 | 2.330 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.089 | 0.072 | 0.440 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 36140 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 15818 | 797 | 513 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.20 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.9 | 87.9 | 58.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.3 | 2.4 | 1.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4X3G |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-11-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.5 - 2.340 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2218 / 0.2512 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4I7B |