2J45

Water structure of T. Aquaticus Ffh NG Domain At 1.1A Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-23
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	108.602, 54.303, 99.776
Unit cell angles	90.00, 99.36, 90.00

Refinement procedure

Resolution	29.840 - 1.140
R-factor	0.121
Rwork	0.119
R-free	0.15400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jpn
RMSD bond length	0.015
RMSD bond angle	2.099
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.160
High resolution limit [Å]	1.140	1.140
Rmerge	0.050	0.310
Number of reflections	195214
<I/σ(I)>	24.6	4
Completeness [%]	93.0	88.8
Redundancy	3.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.1		30% MPD, 100MM MES, PH 6.1, 20MM CACL2, 2MM MGCL2