| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-03-23 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98069,0.95044,0.98047 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing #1 _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Phasing #2 _software.classification | SHARP (Eric de La Fortelle; sharp-develop@globalphasing.com) |
Phasing #3 _software.classification | SOLOMON (Jan P. Abrahams; ccp4@ccp4.ac.uk) |
Refinement _software.classification | PHENIX (1.7.1_743; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 116.565 120.248 39.093 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.034380.980690.950440.98047 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 3.990 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.088 | 0.043 | 0.578 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 22224 | 2293 | 1648 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.6 | 90.6 | 71.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.1 | 5.0 | 3.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4E1S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-03-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.9 - 1.855 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1750 / 0.2330 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD, MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |