2HB4

Structure of HIV Protease NL4-3 in an Unliganded State

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-02
Detector	RIGAKU SATURN 92
Spacegroup name	P 41 21 2
Unit cell lengths	48.985, 48.985, 105.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 2.150
R-factor	0.23834
Rwork	0.234
R-free	0.32073
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.034
Data reduction software	CrystalClear
Data scaling software	d*TREK (9.4SSI)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.440	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.095	0.601
Total number of observations		9663
Number of reflections	13526
<I/σ(I)>	8.9	2.2
Completeness [%]	99.7	99.5
Redundancy	7.34	7.24

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	281.16	100mM Tris HCl, 0.2M MgCl2, 15% PEG 8K, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 281.16K