| 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 | 2013-02-22 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99989 |
| Software | |
Data reduction #1 _software.classification | XDS (20140115) |
Data reduction #2 _software.classification | XSCALE |
Data scaling _software.classification | SCALA (3.3.20) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (phenix.refine: 1.8.4_1496) |
| 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} | 52.805 38.235 75.465 90.00 101.46 90.00 |
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 | 73.960 | 47.018 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.002 | 6.330 | 2.000 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.069 | 0.029 | 0.586 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.075 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.012 | 0.245 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 130503 | 4147 | 18334 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 20066 | 686 | 2819 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.60 | 18.20 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 99.1 | 96.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 6.0 | 6.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4P5Z |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-03-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.0 - 2.002 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1783 / 0.2185 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2QOB |