| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SEALED TUBE |
Source details _diffrn_source.type | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-02-10 |
Detector _diffrn_detector.type | OXFORD ONYX CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5406 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | REFMAC (5.8.0073) |
Refinement _software.classification | REFMAC (5.8.0073) |
| 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} | 42.323 41.240 71.836 90.00 104.28 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54060 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 5.030 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.068 | 0.025 | 0.712 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.086 | 0.031 | 1.008 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 61771 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 25205 | 1061 | 3580 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.22 | 39.11 | 1.07 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.6 | 97.1 | 84.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.5 | 3.2 | 1.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.995 | 0.999 | 0.687 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5NEE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-03-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1841 / 0.2223 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 4FIK |