| 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 | ALS BEAMLINE 8.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-07-16 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
| Software | |
Data collection #1 _software.classification | LCLS (DAQ) |
Data collection #2 _software.classification | CASS |
Data collection #3 _software.classification | IDL (IN HOUSE) |
Data reduction _software.classification | CrystFEL (0.1.0 / indexamajig (IN HOUSE)) |
Data scaling _software.classification | Monte (Carlo Integration (IN HOUSE)) |
Phasing _software.classification | REFMAC (5.6.0076) |
Refinement _software.classification | REFMAC (5.6.0076) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 63 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 281.0 281.0 165.2 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 6.900001.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 243.470 | 83.000 | 9.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 8.660 | 22.050 | 8.660 |
| Rmerge | - | - | - |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 6111 | 401 | 474 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.11 | 14.24 | 2.75 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.5 | 98.0 | 70.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 738.0 | 1480.2 | 11.0 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PCQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-10-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 81.1 - 8.984 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2519 / 0.2318 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 1JB0 |