| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2013-07-03 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.12_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 40.51 40.60 202.38 90.07 93.11 119.75 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.100 | 35.100 | 2.660 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.550 | 8.830 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.051 | 0.037 | 0.960 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.056 | 0.041 | 1.061 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.018 | 0.448 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 198905 | 4405 | 24444 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36264 | 853 | 4386 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 17.30 | 38.50 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 96.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.5 | 5.2 | 5.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.591 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6C2F |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-01-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.1 - 2.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2115 / 0.2422 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | early version of PDB entry 6C2E model |