3NL9

Crystal structure of a putative NTP pyrophosphohydrolase (Exig_1061) from EXIGUOBACTERIUM SP. 255-15 at 1.78 A resolution

Replaces:  3MQUReplaces:  2RFP

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-08-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000,0.9798
Spacegroup name	C 1 2 1
Unit cell lengths	52.088, 69.043, 50.208
Unit cell angles	90.00, 111.81, 90.00

Refinement procedure

Resolution	39.620 - 1.780
R-factor	0.179
Rwork	0.177
R-free	0.22200
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.298
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.621	29.700	2.050
High resolution limit [Å]	1.780	8.940	2.000
Rmerge	0.069	0.048	0.943
Number of reflections	15531	765	4244
<I/σ(I)>	9.8	24.7	2.4
Completeness [%]	98.1	100	99.9
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	277	1.4000M Na3Citrate, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K