| 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 | MAX II BEAMLINE I911-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I911-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-06-18 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | XDS (March 30, 2013) |
Data scaling _software.classification | XSCALE (July 4, 2012 BUILT=20130706) |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | PHENIX |
| 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} | 71.31 80.04 123.38 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.570 | 33.570 | 1.450 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.400 | 10.000 | 1.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.094 | 0.026 | 2.074 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.101 | 0.028 | 2.275 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 1011012 | 3748 | 82351 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 138932 | 439 | 13764 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.07 | 66.31 | 0.83 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 95.6 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.3 | - | 6.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4YLQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-03-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.3 - 1.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1397 / 0.1737 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | In-House FVIIa-WT:sTF-FFR similar to 1DAN |