2ZYE

Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by Neutron Crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Source details	JRR-3M BEAMLINE 1G-A
Synchrotron site	JRR-3M
Beamline	1G-A
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2008-12-26
Detector	neutron imaging plate
Wavelength(s)	2.6
Spacegroup name	P 21 21 2
Unit cell lengths	59.500, 87.400, 46.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.184 - 1.900
R-factor	0.194
Rwork	0.193
R-free	0.22200
RMSD bond length	0.021
RMSD bond angle	2.510
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.200	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.073	0.367
Number of reflections	16632
<I/σ(I)>	7.3	1.7
Completeness [%]	83.6	67.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	macroseeding procedure, a two-liquid batch method	5	293	50mM citrate, 50mM Na-phosphate buffer, 0.061M ammonium sulfate, macroseeding procedure, a two-liquid batch method, temperature 293K, pH 5.0