| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-09-27 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.71073 |
| Software | |
Data processing _software.classification | HKL-2000 |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0158) |
| 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} | 72.713 328.597 147.497 90.00 91.53 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.71073 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 164.300 | 50.000 | 3.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.950 | 6.350 | 2.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.115 | 0.047 | 0.602 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.130 | 0.053 | 0.681 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.059 | 0.024 | 0.315 |
Total number of observations _reflns.pdbx_number_measured_all | 670605 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 144290 | 14482 | 14388 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.6 | 4.6 | 4.6 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.786 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6AP4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 164.3 - 2.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2484 / 0.2867 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4K3S |