5CL9

Alkylpurine DNA glycosylase AlkD bound to DNA containing an abasic site and a free nucleobase (100% product at 240 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	2015-03-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	37.896, 92.869, 48.492
Unit cell angles	90.00, 113.77, 90.00

Refinement procedure

Resolution	35.020 - 1.538
R-factor	0.1611
Rwork	0.160
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.006
RMSD bond angle	0.972
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	1.570
High resolution limit [Å]	1.538	4.180	1.538
Rmerge	0.050	0.025	0.523
Rmeas	0.055	0.028	0.587
Rpim	0.022	0.011	0.261
Total number of observations	280508
Number of reflections	45394
<I/σ(I)>	14.2		3.032
Completeness [%]	99.5	96.3	94.3
Redundancy	6.2	6.1	4.8
CC(1/2)		0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	294	17% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol