4CPR

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	2013-08-27
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 2
Unit cell lengths	58.018, 86.027, 46.507
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.010 - 1.800
R-factor	0.17589
Rwork	0.174
R-free	0.21165
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NON-PUBLISHED
RMSD bond length	0.004
RMSD bond angle	0.805
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]	29.010	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.200	0.660
Number of reflections	22242
<I/σ(I)>	2.8	1
Completeness [%]	100.0	100
Redundancy	10.2	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1