5W5W

HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-15
Detector	APEX II CCD
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	28.846, 65.542, 92.876
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.990 - 3.000
R-factor	0.2475
Rwork	0.244
R-free	0.32500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ejk
RMSD bond length	0.014
RMSD bond angle	1.745
Data reduction software	SHELXPREP
Data scaling software	SCALEPACK
Phasing software	MOLREP (11.1.00)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall
Low resolution limit [Å]	27.990
High resolution limit [Å]	3.000
Rmerge	0.180
Number of reflections	3674
<I/σ(I)>	4.64
Completeness [%]	97.8
Redundancy	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	20% PEG 5000MME, 0.2M NH4I