| 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 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 93 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-12-07 |
Detector _diffrn_detector.type | RAYONIX MX-225 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0155) |
| 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} | 54.488 90.879 115.618 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.290 | 49.290 | 3.040 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.880 | 9.110 | 2.880 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.197 | 0.076 | 0.868 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.213 | 0.084 | 0.936 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.079 | 0.033 | 0.348 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 98117 | 3025 | 13909 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 13598 | 490 | 1956 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.90 | 19.60 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.2 | 6.2 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.990 | 0.994 | 0.821 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5KNJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-06-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 71.5 - 2.880 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1925 / 0.2555 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4MWI |