5E5J

Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 6.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2014-08-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.540
Spacegroup name	P 21 21 2
Unit cell lengths	59.724, 87.257, 46.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.000
Rwork	0.217
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jec
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.110	1.920
High resolution limit [Å]	1.850	2.000	1.850
Rmerge	0.048	0.267	0.478
Number of reflections	21102
<I/σ(I)>	26.5	3.2	2.8
Completeness [%]	98.2	70.1	96.3
Redundancy	3.9	5.2	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	NaCl, MES
1	VAPOR DIFFUSION, SITTING DROP		291	NaCl, MES