5UUH

Bacillus cereus DNA glycosylase AlkD bound to a yatakemycin-adenine nucleobase adduct and DNA containing a fluorinated abasic site (9-mer product complex)

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	2016-02-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	125.396, 55.748, 48.124
Unit cell angles	90.00, 111.18, 90.00

Refinement procedure

Resolution	36.422 - 1.569
R-factor	0.1424
Rwork	0.141
R-free	0.17330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.010
RMSD bond angle	1.305
Data reduction software	DENZO
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.569	3.380	1.570
Rmerge	0.060	0.034	0.505
Rmeas	0.068	0.038	0.566
Rpim	0.030	0.017	0.251
Number of reflections	43333
<I/σ(I)>	11.4
Completeness [%]	100.0	99.6	99.9
Redundancy	4.9	4.9	4.8
CC(1/2)		0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	21% w/v PEG8000, 50 mM HEPES, pH 7.0, 50 mM calcium chloride