| 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 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-10-12 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data collection _software.classification | HKL-3000 |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0107) |
| 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} | 65.081 187.290 258.387 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.750 | 7.460 | 2.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.113 | 0.040 | 0.864 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.124 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.050 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 489032 | - | - |
Total number unique _reflns.number_obs | 85387 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 99.0 | 88.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 5.4 | 5.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.996 | 0.814 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5T5O |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-08-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.4 - 2.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2014 / 0.2296 |