| 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 | 2012-11-18 |
Detector _diffrn_detector.type | MARRESEARCH |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.873 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.7.0029) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 4.80 16.91 45.45 90.05 90.01 90.05 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87300 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 1.979 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.910 | 1.910 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.120 | 0.188 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.162 | 0.254 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.109 | 0.169 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 1076 | 122 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.90 | 3.24 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.2 | 2.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.991 | 0.973 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5N9I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-02-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.5 - 1.910 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1474 / 0.2059 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | a canonical beta-sheet |