2GB5

Crystal structure of NADH pyrophosphatase (EC 3.6.1.22) (1790429) from Escherichia coli K12 at 2.30 A resolution

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	2003-10-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9802, 1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	99.287, 103.553, 57.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.610 - 2.300
Rwork	0.198
R-free	0.25200
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.225
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.629	49.630	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.076	0.043	0.384
Total number of observations		1047	4870
Number of reflections	26695	343	1773
<I/σ(I)>	5.7	14.8	2
Completeness [%]	99.1	96.5	91.6
Redundancy	3.4	3.1	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP		277	9.975% PEG MME 5000, 0.05M Acetic Acid, 0.052M Citrate_Na3, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K