4KYX

Crystal structure of ADP-ribose pyrophosphatase MutT from Rickettsia felis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	60.980, 63.780, 71.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.500 - 1.800
R-factor	0.2149
Rwork	0.213
R-free	0.25560
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.612
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.041	0.024	0.261
Number of reflections	26202	304	1870
<I/σ(I)>	30.74	53.04	6.97
Completeness [%]	98.4	84.4	96
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	JCSG screen, condition H10: 25% PEG 3350, 200mM ammonium acetate, 100mM BisTris pH 5.5; RifeA.17522.a.B1.PW36475 at 28.18 mg/ml, tray 241401h10; crystal incubated in 375mM NaI / 7.5% EG, and 750mM NaI / 15% EG; this crystal was used for phasing, VAPOR DIFFUSION, SITTING DROP, temperature 290K
2	VAPOR DIFFUSION, SITTING DROP	7.5	290	JCSG screen, condition A5: 20% PEG 3350, 200mM magnesium formate; RifeA.17522.a.B1.PW36475 at 28.18 mg/ml, tray 241401a5; cryo: 10/20% EG; this crystal was used for refinement, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 290K