2CEJ

P1' Extended HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol in the Transition-State Mimicking Scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	108
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	57.880, 85.710, 46.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500
R-factor	0.2358
Rwork	0.236
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ebw
RMSD bond length	0.007
RMSD bond angle	1.310
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.090	0.150
Number of reflections	26202
<I/σ(I)>	4.4	2.3
Completeness [%]	94.0	95.4
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5		0.7 M NACL, 50 MM MESHCL, 14MM BME, PH5.0, pH 4.50