5T8H

Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with amprenavir 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	2016-03-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	59.234, 87.359, 46.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.760 - 2.200
Rwork	0.217
R-free	0.25500
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	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.320	1.920
High resolution limit [Å]	1.850	2.200	1.850
Rmerge	0.046	0.308	0.465
Number of reflections	20505
<I/σ(I)>	26.1	4	2.7
Completeness [%]	95.9	54.5	93.8
Redundancy	4	3.4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	1M NaCl, 0.1 M NaMES
1	VAPOR DIFFUSION, SITTING DROP		290	1M NaCl, 0.1 M NaMES