5CLA

Alkylpurine DNA glycosylase AlkD bound to DNA containing an abasic site and a free nucleobase (100% product at 360 hours)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	38.427, 93.082, 48.045
Unit cell angles	90.00, 112.61, 90.00

Refinement procedure

Resolution	35.043 - 1.541
R-factor	0.149
Rwork	0.148
R-free	0.16940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.006
RMSD bond angle	1.041
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.540	3.320	1.540
Rmerge	0.049	0.043	0.138
Rmeas	0.053	0.046	0.149
Rpim	0.019	0.017	0.054
Total number of observations	344562
Number of reflections	44689
<I/σ(I)>	20.9		16.594
Completeness [%]	96.9	97.5	92.3
Redundancy	7.7	7.6	7.4
CC(1/2)		0.998	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	294	15% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol