| 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 22-BM |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-BM |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-12 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95 |
| Software | |
Data scaling #1 _software.classification | SCALEPACK |
Data scaling #2 _software.classification | HKL-2000 |
Phasing #1 _software.classification | PHENIX |
Phasing #2 _software.classification | PHASES |
Model building #1 _software.classification | Coot |
Model building #2 _software.classification | ARP |
Refinement _software.classification | PHENIX (phenix.refine: 1.8.2_1309) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 54.703 54.703 209.980 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 3.550 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.114 | 0.077 | 0.536 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 548719 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 39741 | 4330 | 3888 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.6 | 99.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.8 | 11.8 | 13.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PKM |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.5 - 1.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1812 / 0.1989 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |