9CTX

X-ray crystal structure of multi-drug resistant HIV-1 protease (P51) in complex with Darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL24XU
Synchrotron site	SPring-8
Beamline	BL24XU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-10
Detector	RAYONIX MX225HE
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	62.680, 62.680, 81.759
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.220 - 1.550
R-factor	0.16688
Rwork	0.165
R-free	0.20793
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.220	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	14126	565
<I/σ(I)>	9.9
Completeness [%]	98.1
Redundancy	19.5
CC(1/2)	0.998	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.15 M (NH3)2SO4, 0.1 M HEPES pH7.0, 20 % (w/v) PEG 4000