6MK9

X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	62.799, 62.799, 82.806
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.943 - 1.700
R-factor	0.1682
Rwork	0.166
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hla
RMSD bond length	0.008
RMSD bond angle	1.064
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.080	0.570
Number of reflections	24079	1177
<I/σ(I)>	26.05	3.1
Completeness [%]	99.3	98.9
Redundancy	9.4	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	0.15 M Ammonium sulfate o.1 M HEPES pH6.8 15% (W/V) PEG 4000