| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2012-12-20 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data scaling #1 _software.classification | SCALA (3.3.20) |
Data scaling #2 _software.classification | XDS |
Refinement _software.classification | BUSTER (2.10.0) |
| 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} | 47.707 52.877 90.873 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.703 | 35.421 | 2.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.457 | 7.770 | 2.457 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.109 | 0.028 | 0.378 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.129 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.067 | 0.021 | 0.232 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 30830 | 998 | 4165 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 8737 | 323 | 1194 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.20 | 7.00 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 98.5 | 96.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.1 | 3.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PH1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-05-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 35.4 - 2.460 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1993 / 0.2533 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | a number of search probes were generated by comparative modelling with the Rosetta suite [Das, R. & Baker, D. Macromolecular modeling with rosetta (2008) Annu Rev Biochem 77, 363-82], using PDB ID 3h47 as a template. In this way, 10000 models were obtained, scored and clustered. Several top ranking models gave solutions in MR using the program Phaser. To note, using PDB 3H47 (or any other available PDB with similar sequence) did not produce right solutions. |