| Experiment | |
|---|---|
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | HIGH FLUX BEAM REACTOR AT BROOKHAVEN NATIONAL LABORATORY |
Temperature [K] _diffrn.ambient_temp | 298.0 |
Detector technology _diffrn_detector.detector | AREA DETECTOR |
Collection date _diffrn_detector.pdbx_collection_date | 1994-01-05 |
Detector _diffrn_detector.type | MULTI-WIRE DETECTOR FOR NEUTRONS |
| Software | |
Data reduction _software.classification | MADNESS |
Data scaling #1 _software.classification | CCP4 (AGROVATA |
Data scaling #2 _software.classification | ROTAVATA |
Phasing _software.classification | X-PLOR |
Model building _software.classification | X-PLOR |
Refinement _software.classification | X-PLOR (3.1) |
| 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} | 64.53 30.91 34.78 90.00 105.82 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 62.000 | 2.120 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.106 | 0.158 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 8685 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.30 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.0 | 92.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.8 | 1.5 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1CQ2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1999-08-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 6.0 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1600 / 0.2500 |