| 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 | DIAMOND BEAMLINE I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-03-08 |
Detector _diffrn_detector.type | PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91730 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.20; 2011/05/18; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 68.430 95.770 97.111 90.00 90.81 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91730 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 97.101 | 36.273 | 2.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.578 | 6.320 | 2.000 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.099 | 0.030 | 0.450 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 10810 | 47345 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 83920 | 2752 | 12231 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.20 | 19.30 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 99.3 | 99.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 3.9 | 3.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4JFS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-02-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 97.1 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1566 / 0.1921 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4J27 |