5KUB

Bacillus cereus DNA glycosylase AlkD bound to 7-methylguanine nucleobase and DNA containing an oxocarbenium-intermediate analog

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	38.450, 93.603, 47.991
Unit cell angles	90.00, 112.54, 90.00

Refinement procedure

Resolution	35.031 - 1.730
R-factor	0.1429
Rwork	0.141
R-free	0.17980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10_2155)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.730	3.730	1.730
Rmerge	0.061	0.047	0.215
Rmeas	0.067
Rpim	0.026
Total number of observations	202151
Number of reflections	31957
<I/σ(I)>	15.7	23.2	9
Completeness [%]	97.7	98.2	96.2
Redundancy	6.3	6.3	6
CC(1/2)		0.998	0.987

Crystallization Conditions

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