5CLD

Alkylpurine DNA glycosylase AlkD bound to DNA containing an oxocarbenium-intermediate analog and a free 3-methyladenine nucleobase

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	2014-08-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	38.202, 92.826, 48.309
Unit cell angles	90.00, 113.71, 90.00

Refinement procedure

Resolution	34.979 - 1.541
R-factor	0.1508
Rwork	0.149
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.006
RMSD bond angle	1.049
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]	1.540	4.180	1.540
Rmerge	0.057	0.036	0.255
Rmeas	0.062	0.038	0.277
Rpim	0.023	0.014	0.105
Total number of observations	313407
Number of reflections	44235
<I/σ(I)>	14.9		6.902
Completeness [%]	97.2	97.5	92.2
Redundancy	7.1	7.4	6.4
CC(1/2)		0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	294	19% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol