| 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 | 2012-02-15 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.42 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.20) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | F 2 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 190.64 190.64 190.64 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.42000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 110.066 | 38.914 | 2.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.651 | 8.380 | 2.650 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.117 | 0.094 | 0.336 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.126 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.048 | 0.041 | 0.153 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 110321 | 3589 | 13584 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 16760 | 550 | 2431 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.80 | 4.40 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 97.0 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.5 | 5.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5BYN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-06-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.9 - 2.651 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2039 / 0.2779 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |