| 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-BM |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-BM |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-04-05 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data reduction _software.classification | XDS (VERSION Jan 26, 2018 BUILT=20180319) |
Data scaling _software.classification | XSCALE (VERSION Jan 26, 2018 BUILT=20180319) |
Phasing _software.classification | PHASER (2.8.2) |
Refinement _software.classification | PHENIX (1.13rc2_2975) |
| 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} | 57.35 62.70 84.63 90.0 104.4 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 | 81.971 | 81.971 | 2.090 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.040 | 9.120 | 2.040 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.140 | 0.025 | 1.130 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.164 | 0.029 | 1.355 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 137127 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36994 | 444 | 2617 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.50 | 37.70 | 1.08 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 98.2 | 95.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.5 | 3.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.999 | 0.409 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6CYZ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-04-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 82.0 - 2.040 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1970 / 0.2348 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 5WAT |