5TUQ

Crystal Structure of a 6-Cyclohexylmethyl-3-hydroxypyrimidine-2,4-dione Inhibitor in Complex with HIV Reverse Transcriptase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03
Spacegroup name	C 1 2 1
Unit cell lengths	161.901, 72.355, 107.334
Unit cell angles	90.00, 99.87, 90.00

Refinement procedure

Resolution	48.022 - 2.705
R-factor	0.2152
Rwork	0.212
R-free	0.26470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g1q
RMSD bond length	0.003
RMSD bond angle	0.669
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.020	48.020	2.840
High resolution limit [Å]	2.700	8.970	2.700
Rmerge	0.086	0.038	1.182
Rmeas	0.092	0.041	1.268
Rpim	0.033	0.016	0.458
Total number of observations	254208	6569	32911
Number of reflections	33593
<I/σ(I)>	14.7	42.5	1.8
Completeness [%]	99.7	99.3	97.8
Redundancy	7.6	6.8	7.6
CC(1/2)	0.999	0.998	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.1	291	PEG 3350, SODIUM POTASSIUM PHOSPHATE, ETHYLENE GLYCOL, MES