| 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 | ENRAF-NONIUS FR571 |
Temperature [K] _diffrn.ambient_temp | 298 |
Detector technology _diffrn_detector.detector | DIFFRACTOMETER |
Collection date _diffrn_detector.pdbx_collection_date | 1997-05-04 |
Detector _diffrn_detector.type | ENRAF-NONIUS FAST |
| Software | |
Data reduction _software.classification | MADNESS |
Data scaling #1 _software.classification | CCP4 (AGROVATA |
Data scaling #2 _software.classification | ROTAVATA |
Phasing _software.classification | CNS |
Refinement _software.classification | CNS |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 132.5 132.5 132.5 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.335 | 3.020 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.940 | 2.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.090 | 0.380 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 8138 | 610 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.40 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.1 | 96.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.1 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1FFL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2000-07-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.1 - 2.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1710 / 0.2200 |
Structure solution method _refine.pdbx_method_to_determine_struct | Fourier Difference Maps |
Starting model _refine.pdbx_starting_model | Wildtype Binary Complex of E.coli thymidylate synthase |