5UUF

Bacillus cereus DNA glycosylase AlkD bound to a yatakemycin-adenine nucleobase adduct and DNA containing an abasic site (12-mer product complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	39.173, 94.607, 48.167
Unit cell angles	90.00, 111.60, 90.00

Refinement procedure

Resolution	36.421 - 1.612
R-factor	0.1554
Rwork	0.154
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.010
RMSD bond angle	1.088
Data reduction software	DENZO
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.610	3.470	1.610
Rmerge	0.053	0.024	0.487
Rmeas	0.062	0.028	0.578
Rpim	0.032	0.015	0.307
Total number of observations	153245
Number of reflections	41441
<I/σ(I)>	11.5
Completeness [%]	98.7	99.3	89.5
Redundancy	3.7	3.7	3.1
CC(1/2)		0.999	0.867

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