5E5K

Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3

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	2014-11-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.540
Spacegroup name	P 21 21 2
Unit cell lengths	59.593, 87.428, 46.328
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.580 - 2.300
Rwork	0.212
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jec
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	1.750
Number of reflections	21726
<I/σ(I)>	34
Completeness [%]	86.2
Redundancy	4.3

Crystallization Conditions

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