5CLC

Alkylpurine DNA glycosylase AlkD bound to DNA containing a 3-methyladenine analog (9-mer B)

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	C 1 2 1
Unit cell lengths	127.399, 55.445, 47.558
Unit cell angles	90.00, 106.36, 90.00

Refinement procedure

Resolution	45.633 - 1.729
R-factor	0.1553
Rwork	0.154
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.007
RMSD bond angle	1.074
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	1.790
High resolution limit [Å]	1.729	3.730	1.729
Rmerge	0.072	0.040	0.362
Rmeas	0.079	0.044	0.407
Rpim	0.034	0.019	0.182
Total number of observations	177337
Number of reflections	33421
<I/σ(I)>	11		5.13
Completeness [%]	100.0	99.8	99.9
Redundancy	5.3	5.3	4.8
CC(1/2)		0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	25% w/v PEG8000, 50 mM HEPES, pH 7.0, 50 mM calcium chloride