4FAF

Substrate CA/p2 in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Detector technology	CCD
Collection date	2011-06-07
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	28.769, 65.393, 92.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.970 - 2.100
R-factor	0.17629
Rwork	0.173
R-free	0.23987
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.058
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.140
High resolution limit [Å]	2.100	5.690	2.100
Rmerge	0.162	0.074	0.482
Number of reflections	10882
<I/σ(I)>	13.2
Redundancy	4.2	4.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.1 M MES, 2.4 M ammonium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K