3ZPT

Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors

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	2012-04-19
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	58.200, 85.920, 46.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 1.540
R-factor	0.22465
Rwork	0.224
R-free	0.24185
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.110
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	1.620
High resolution limit [Å]	1.540	1.540
Rmerge	0.110	0.290
Number of reflections	35356
<I/σ(I)>	11.1	5.6
Completeness [%]	99.8	99.3
Redundancy	6.7	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1