| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-08-31 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.459 |
| Software | |
Data reduction _software.classification | XDS (VERSION Jan 26, 2018 BUILT=20180808) |
Data scaling _software.classification | XDS (VERSION Jan 26, 2018 BUILT=20180808) |
Phasing _software.classification | MrBUMP (00.9.00) |
Refinement _software.classification | PHENIX (1.16_3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 75.384 133.553 63.914 90.00 110.34 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.45900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.601 | 44.601 | 2.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.890 | 5.620 | 1.890 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.035 | 0.015 | 0.449 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.043 | 0.018 | 0.570 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 236478 | 9976 | 21380 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 84730 | 3461 | 9572 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.09 | 56.95 | 1.88 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.8 | 95.9 | 62.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.8 | 2.9 | 2.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.849 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6UOH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-10-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.0 - 2.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2221 / 0.2771 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1ihd |