| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-05-25 |
Detector _diffrn_detector.type | RIGAKU SATURN 944+ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.542 |
| Software | |
Data reduction #1 _software.classification | CrystalClear |
Data reduction #2 _software.classification | HKL-3000 |
Data scaling _software.classification | SCALA (0.5.17) |
Phasing _software.classification | PHASER (2.6.0) |
Refinement _software.classification | PHENIX |
| 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} | 39.87 67.84 40.35 90.00 91.75 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54200 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.170 | 20.170 | 1.990 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 8.890 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 | 0.031 | 0.117 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.064 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.035 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 49856 | - | - |
Total number unique _reflns.number_obs | 15884 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.4 | 93.2 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 3.4 | 2.3 |
CC(1/2) _reflns.pdbx_CC_half | 0.997 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5LCH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-06-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.2 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1253 / 0.1612 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4C1D |