| 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 | ESRF BEAMLINE ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-05-24 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.87260 |
| Software | |
Data scaling #1 _software.classification | SCALA (3.3.16) |
Data scaling #2 _software.classification | XDS |
Data scaling #3 _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (refmac_5.8.0071) |
| 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} | 66.179 90.303 89.370 90.00 111.58 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87260 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 83.108 | 50.790 | 2.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 7.270 | 2.300 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.077 | 0.029 | 0.529 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.091 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.048 | 0.018 | 0.329 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 152881 | 4718 | 22281 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 43356 | 1413 | 6307 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.00 | 19.00 | 1.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 98.3 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.3 | 3.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PGC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 83.1 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2120 / 0.2428 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1rjz |