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2GVF

HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021

Experimental procedure
実験手法SINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 17-ID
Synchrotron siteAPS
Beamline17-ID
Temperature [K]95
Detector technologyCCD
DetectorADSC QUANTUM 210
Spacegroup nameH 3 2
格子定数 [Å]224.615, 224.615, 75.321
格子定数 [度]90.00, 90.00, 120.00
精密化法
残基8.000 - 2.500
R因子0.204
Rwork0.204
R-free0.27600
Structure solution methodFOURIER SYNTHESIS
結合長の平均二乗偏差(RMSD) [Å]0.008
結合角の平均二乗偏差(RMSD) [度]1.820
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareX-PLOR
Refinement softwareX-PLOR (98.1)
Quality characteristics
 OverallOuter shell
分解能 [Å] (低)100.0002.590
分解能 [Å] (高)2.5002.500
独立反射数25194
<I/σ(I)>22.22.6
完全性 [%]99.999.9
冗長性55
結晶化条件
結晶ID方法pH温度溶液条件
1298protein solution mixed with equal volume of a solution containing 0.75-1.00 M NaCl, 0.1 M MES, 0.1 M Na/K PO4, pH 5.6-6.2. The trays were set at 277K for 5-7 days to control nucleation, followed by incubation for 3 weeks at 285 K to maximize crystal growth, pH 5.6-5.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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件を2024-09-18に公開中

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