6PTP

Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1

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	2016-10-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	59.497, 87.400, 46.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
Rwork	0.234
R-free	0.25700
RMSD bond length	0.017
RMSD bond angle	1.000
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	0.049	0.327	0.489
Number of reflections	20942
<I/σ(I)>	25.3	3.4	3
Completeness [%]	97.6	64.6	96
Redundancy	3.9	3.2	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M MES, 1.0 M NaCl, pH 6.0
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M MES, 1.0 M NaCl, pH 6.0