1T3R

HIV protease wild-type in complex with TMC114 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	190
Detector technology	CCD
Wavelength(s)	0.900
Spacegroup name	P 21 21 21
Unit cell lengths	50.746, 57.807, 62.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.260 - 1.200
R-factor	0.14
Rwork	0.140
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.039
RMSD bond angle	1.593
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.038	0.317
Number of reflections	55056
<I/σ(I)>	25
Completeness [%]	95.5	76.2
Redundancy	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	300	1 MG/ML PROTEIN; 5:1 LIGAND:PROTEIN; 30% AMSOR; SODIUM CITRATE AND SODIUM PHOSPHATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 300K