1NGN

Mismatch repair in methylated DNA. Structure of the mismatch-specific thymine glycosylase domain of methyl-CpG-binding protein MBD4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-10-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	48.580, 48.580, 146.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.330 - 2.100
Rwork	0.213
R-free	0.26300
Structure solution method	MAD
RMSD bond length	0.010 *
RMSD bond angle	1.500 *
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.046	0.098
Total number of observations	107778 *
Number of reflections	12345	585 *
<I/σ(I)>	42.7
Completeness [%]	99.5	99.8
Redundancy	8.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.26	16 *	PEG 2000 monomethyl ether, ammonium sulfate, ethylene glycol, sodium citrate, pH 5.26, VAPOR DIFFUSION, HANGING DROP, temperature 289K
1	VAPOR DIFFUSION, HANGING DROP	5.26	16 *	PEG 2000 monomethyl ether, ammonium sulfate, ethylene glycol, sodium citrate, pH 5.26, VAPOR DIFFUSION, HANGING DROP, temperature 289K
1	VAPOR DIFFUSION, HANGING DROP	5.26	16 *	PEG 2000 monomethyl ether, ammonium sulfate, ethylene glycol, sodium citrate, pH 5.26, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG2000 MME	22-27 (%)
2	1	reservoir	ammonium sulfate	190-230 (mM)
3	1	reservoir	ethylene glycol	10-15 (%)
4	1	reservoir	sodium citrate	100 (mM)	pH5.26