| 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 | SSRL BEAMLINE BL7-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL7-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-04-23 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.28357 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.8) |
Refinement _software.classification | BUSTER (2.10.2) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.887 53.804 81.245 90.00 96.07 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.28357 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 32.840 | 32.850 | 2.550 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.450 | 8.820 | 2.450 |
Rmerge _reflns_shell.Rmerge_I_obs | - | - | 0.046 |
| Rmeas | - | - | - |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.023 | 1.630 |
Total number of observations _reflns_shell.number_measured_all | - | 1670 | 8057 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 15396 | 356 | 1714 |
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs | - | 18.90 | 0.60 |
Completeness [%] _reflns_shell.percent_possible_all | - | 98.1 | 96.9 |
Multiplicity _reflns_shell.pdbx_redundancy | - | 4.7 | 4.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.338 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5CYS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-07-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.8 - 2.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1654 / 0.2269 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |