| 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 | LNLS BEAMLINE W01B-MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | W01B-MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-11-05 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.45 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Refinement _software.classification | REFMAC (5.8.0049) |
| 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} | 49.284 83.199 72.050 90.00 90.07 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.45000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.440 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.420 | 3.850 | 1.420 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | 0.052 | 0.556 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 495131 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 104039 | 5510 | 5091 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.5 | 98.7 | 93.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.8 | 5.2 | 4.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PN2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.5 - 1.420 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1825 / 0.2397 |