| 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-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-04 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97817 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 26.069 57.606 62.940 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97817 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.220 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.200 | 3.260 | 1.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.056 | 0.047 | 0.130 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.059 | 0.049 | 0.135 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.016 | 0.013 | 0.036 |
Total number of observations _reflns.pdbx_number_measured_all | 424714 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 30098 | 1689 | 1454 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 18.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 99.8 | 96.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.1 | 12.6 | 13.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.996 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6CBU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-02-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.5 - 1.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1430 / 0.1532 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2W4C Human common-type acylphosphatase variant, A99 |