| 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 | NSLS BEAMLINE X6A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X6A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-08-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00002 |
| Software | |
Data reduction _software.classification | XDS (Oct 15, 2015 BUILT=20151231) |
Data scaling _software.classification | XSCALE (Oct 15, 2015 BUILT=20151231) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot (0.8.6.1) |
Refinement _software.classification | PHENIX (1.11.1-2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 86.99 86.99 162.71 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00002 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.874 | 29.874 | 1.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 25.000 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.052 | 0.028 | 1.252 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.055 | 0.030 | 1.361 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 354327 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37772 | 6 | 6226 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.10 | 45.06 | 1.58 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 42.9 | 93.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.4 | 5.7 | 6.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.668 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NKT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.9 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1579 / 0.1881 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5LP9 |