| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-12-16 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.920 |
| Software | |
Data reduction _software.classification | iMOSFLM (0.1.27) |
Data scaling _software.classification | Aimless |
Refinement _software.classification | REFMAC (5.8.0033) |
| 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} | 56.37 188.28 97.93 90.0 94.1 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.250 | 39.250 | 1.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.770 | 9.720 | 1.770 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.111 | 0.030 | 1.720 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.062 | 0.016 | 0.969 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 751195 | 5557 | 37027 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 187759 | 1211 | 9353 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 6.00 | 28.70 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.9 | 98.4 | 96.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.0 | 4.6 | 4.0 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PCS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-04-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.2 - 1.770 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2236 / 0.2604 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2wvv |