| 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 | ESRF BEAMLINE ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-11-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97939 |
| Software | |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | XSCALE |
Data scaling _software.classification | XSCALE |
Phasing #1 _software.classification | PHASER |
Phasing #2 _software.classification | SOLVE |
Model building _software.classification | RESOLVE (2.15) |
Refinement _software.classification | PHENIX (phenix.refine: 1.8.4_1496) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 255.55 82.18 99.18 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97939 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 56.707 | 56.707 | 3.030 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.950 | 13.190 | 2.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.109 | 0.054 | 0.753 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.119 | 0.059 | 0.824 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 524432 | 6143 | 36317 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 44869 | 949 | 6141 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.06 | 28.22 | 2.01 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 98.8 | 98.7 |
Multiplicity _reflns.pdbx_redundancy | 6.2 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4U48 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 56.7 - 2.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2244 / 0.2645 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |