4NDG

Human Aprataxin (Aptx) bound to RNA-DNA and Zn - adenosine vanadate transition state mimic complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	40.276, 114.580, 124.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.063 - 2.541
R-factor	0.211
Rwork	0.208
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ndh
RMSD bond length	0.015
RMSD bond angle	1.223
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.541	5.490	2.541
Rmerge	0.079	0.055	0.582
Number of reflections	19635
<I/σ(I)>	11.2
Completeness [%]	99.3	96.6	100
Redundancy	4	3.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	100 mM sodium formate, 20% w/v PEG3350, pH 7.5, VAPOR DIFFUSION, temperature 277K