4JEC

Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Beamline	IN-HOUSE
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2012-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	59.186, 87.431, 46.405
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.244
Rwork	0.244
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	LAUEGEN
Data scaling software	LSCALE
Phasing software	CNS
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.110	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.128	0.269
Number of reflections	12800
<I/σ(I)>	7.5	4.1
Completeness [%]	50.9	64.9
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	290	0.1M MES, pH=6; 0.8M NaCl, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K
1	VAPOR DIFFUSION, SITTING DROP	6	290	0.1M MES, pH=6; 0.8M NaCl, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K