6Q0C

MutY adenine glycosylase bound to DNA containing a transition state analog (1N) paired with undamaged dG

Replaces:  3FSP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	37.860, 86.140, 141.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.296 - 2.000
R-factor	0.2485
Rwork	0.247
R-free	0.27060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5DPK
RMSD bond length	0.000
RMSD bond angle	0.690
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15rc2_3428)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.296	41.296	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.051	0.025	1.820
Rmeas	0.058	0.029	2.175
Total number of observations	138458
Number of reflections	31172	406	1803
<I/σ(I)>	15.52	42.56	0.52
Completeness [%]	97.1	94.6	78.7
Redundancy	4.442	3.633	3.128
CC(1/2)	0.999	0.999	0.329

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	500 mM calcium acetate 100 mM Tris pH 8.5 14% PEG 4000 5 mM beta-mercaptoethanol 5% ethylene glycol