| 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 | APS BEAMLINE 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2007-08-19 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97942 |
| Software | |
Data collection _software.classification | MAR345 (CCD) |
Data reduction #1 _software.classification | XDS |
Data reduction #2 _software.classification | MOSFLM |
Data scaling #1 _software.classification | XSCALE |
Data scaling #2 _software.classification | SCALA |
Phasing #1 _software.classification | SHARP |
Phasing #2 _software.classification | MOLREP |
Model building _software.classification | MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu) |
Refinement #1 _software.classification | REFMAC (5.4.0066; Murshudov, G.N.; ccp4@dl.ac.uk) |
Refinement #2 _software.classification | PHENIX (P.D. Adams; PDAdams@lbl.gov) |
| 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} | 65.69 68.06 266.83 90.00 95.94 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.918370.97942 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.814 | 29.814 | 2.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 4.300 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.028 | 0.354 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 23505 | 5368 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 138837 | 29561 | 12737 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.38 | 16.70 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 84.6 | 94.6 | 41.9 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3C1L |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-01-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.8 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1710 / 0.2250 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD + MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |