| 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 | 2014-11-25 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.425 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot (0.8.6) |
Refinement _software.classification | PHENIX (1.8.4_1496) |
| 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} | 51.061 61.683 54.027 90.00 118.93 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.42500 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.760 | 3.790 | 1.760 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.107 | 0.058 | 0.557 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.130 | 0.070 | 0.680 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.073 | 0.038 | 0.383 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28293 | 2877 | 2942 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.2 | 95.2 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 3.1 | 3.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.993 | 0.685 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6B81 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-10-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.7 - 1.760 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1730 / 0.2016 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4KF3 |