| 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 | SLS BEAMLINE X06SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X06SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-03-28 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99989 |
| Software | |
Data scaling #1 _software.classification | SCALA (3.3.21) |
Data scaling #2 _software.classification | XDS (VERSION January 10, 2014 BUILT=20140115) |
Phasing _software.classification | PHASER (2.5.6) |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1678) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 37.590 44.279 78.371 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99989 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.279 | 44.279 | 1.360 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.293 | 4.090 | 1.293 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.085 | 0.063 | 0.302 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.089 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.019 | 0.097 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 404141 | 12673 | 47814 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 33222 | 1196 | 4513 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 21.20 | 8.40 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 99.9 | 93.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.2 | 10.6 | 10.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PCE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-04-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.2 - 1.293 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1366 / 0.1637 |
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 |