| 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 | 2015-10-10 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.87260 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Nov 1, 2016) |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | REFMAC (5.8.0135) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 85.7 198.5 223.6 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87260 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.980 | 19.980 | 3.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.300 | 15.000 | 3.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.157 | 0.029 | 1.469 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.180 | 0.033 | 1.677 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 236771 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 57827 | 400 | 4096 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.68 | 32.53 | 0.96 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 54.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.1 | 3.9 | 4.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.999 | 0.312 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NM3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 3.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2335 / 0.2668 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5C5K |