3R4B

Crystal Structure of Wild-type HIV-1 Protease in Complex With TMC310911

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	193
Detector technology	IMAGE PLATE
Collection date	2005-11-09
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	50.681, 58.369, 61.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.220 - 1.900
R-factor	0.1818
Rwork	0.179
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f7a
RMSD bond length	0.009
RMSD bond angle	1.527
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.054	0.027	0.323
Number of reflections	14669
<I/σ(I)>	13.9
Completeness [%]	98.6	99.7	96.5
Redundancy	6.6	6.5	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	24-29% ammonium sulfate, 63 mM sodium citrate, 126 mM phosphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K