| 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 | MAX II BEAMLINE I911-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I911-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-12-12 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data reduction #1 _software.classification | XDS (2.5.5) |
Data reduction #2 _software.classification | XSCALE |
Data scaling _software.classification | SCALA (3.3.21) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0073) |
| 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} | 135.497 198.558 179.535 90.00 103.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.188 | 48.188 | 2.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 8.840 | 2.800 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.160 | 0.024 | 0.871 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.194 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.109 | 0.017 | 0.591 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 685808 | 19977 | 96878 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 222018 | 6876 | 31557 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.10 | 29.80 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.9 | 94.4 | 95.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 2.9 | 3.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TW1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2381 / 0.2923 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3B07 prepared using CHAINSAW |