| 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 | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-23 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97872 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing #1 _software.classification | PHASER (2.7.17) |
Phasing #2 _software.classification | PARROT |
Model building #1 _software.classification | ARP |
Model building #2 _software.classification | Coot |
Refinement _software.classification | PHENIX (dev_2849) |
| 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} | 62.10 134.47 98.08 90.00 90.43 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97872 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.071 | 50.000 | 2.260 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 9.840 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.085 | 0.027 | 0.528 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.099 | 0.032 | 0.612 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 81463 | 1737 | 11897 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.60 | 32.06 | 2.84 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 97.2 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 3.6 | 3.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.998 | 0.879 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6ANS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.1 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1504 / 0.1884 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |