| 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 | NSRRC BEAMLINE TPS 05A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | TPS 05A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-10 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9998 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.17.1_3660) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 94.715 94.715 242.641 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99980 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.000 | 25.000 | 2.210 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.130 | 4.580 | 2.130 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.110 | 0.046 | 1.502 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.113 | 0.048 | 1.553 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.012 | 0.387 |
Total number of observations _reflns.pdbx_number_measured_all | 1025951 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 62367 | 6604 | 6151 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 98.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.5 | 15.0 | 15.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.823 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6LAA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-11-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 24.1 - 2.130 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1676 / 0.2101 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6GII |