2QAK

HIV-1 PR mutant in complex with nelfinavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2005-03-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 61
Unit cell lengths	62.500, 62.500, 82.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.230 - 2.200
R-factor	0.20491
Rwork	0.203
R-free	0.23603
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nh0
RMSD bond length	0.015
RMSD bond angle	1.578
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.230	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.079	0.377
Number of reflections	8471
<I/σ(I)>	6.7	1.9
Completeness [%]	95.9	87.8
Redundancy	7.1	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	reservoir solution: 0.5M (NH4)2SO4, 0.1M MES pH 5.4 or pH 5.5; drops: 2+1ul (protein+reservoir}; protein: 3-5mg/ml 5-fold molar excess of inhibitor, VAPOR DIFFUSION, HANGING DROP, temperature 298K