| 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 | NSLS BEAMLINE X25 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X25 |
Temperature [K] _diffrn.ambient_temp | 195 |
Detector technology _diffrn_detector.detector | PILATUS 6M |
Collection date _diffrn_detector.pdbx_collection_date | 2012-10-03 |
Detector _diffrn_detector.type | S/N 60-0107 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing #1 _software.classification | MLPHARE |
Phasing #2 _software.classification | PHENIX |
Model building _software.classification | PHENIX |
Refinement _software.classification | REFMAC (5.7.0029) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 136.72 54.45 95.92 90.00 92.23 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.21420 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 3.360 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.270 | 3.270 |
Rmerge _reflns.pdbx_Rsym_value | 0.086 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 11169 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.08 | 69.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 89.1 |
Multiplicity _reflns_shell.pdbx_redundancy | - | 1.7 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4ILD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-12-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 3.270 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2460 / 0.2890 |
Structure solution method _refine.pdbx_method_to_determine_struct | INITIAL SAD PLUS MULTIPLE HA SITE REFINEMENT |