4CPS

Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-06
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	58.160, 86.003, 46.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.080 - 1.550
R-factor	0.1775
Rwork	0.176
R-free	0.20154
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NON-PUBLISHED
RMSD bond length	0.005
RMSD bond angle	0.906
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.090	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.090	0.430
Number of reflections	33883
<I/σ(I)>	6.8	1.8
Completeness [%]	98.1	96.4
Redundancy	11	10.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1