2PYN

HIV-1 PR mutant in complex with nelfinavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-02
Detector	MAR CCD 165 mm
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	62.402, 62.402, 83.099
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.850
R-factor	0.18993
Rwork	0.187
R-free	0.23809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8g
RMSD bond length	0.010
RMSD bond angle	1.299
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.057	0.294
Number of reflections	14745
<I/σ(I)>	6.2	2.5
Completeness [%]	98.8	96.2
Redundancy	7.2

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