2P68

Crystal Structure of aq_1716 from Aquifex Aeolicus VF5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97243
Spacegroup name	P 21 21 2
Unit cell lengths	105.698, 64.214, 73.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.840
R-factor	0.185
Rwork	0.183
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c07
RMSD bond length	0.009
RMSD bond angle	1.091
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.840	3.990	1.840
Rmerge		0.066	0.266
Number of reflections	43626
<I/σ(I)>	20.3
Completeness [%]	99.7	99.7	98.2
Redundancy	23.7	27.5	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	USING 4 MICROLITER DROPS CONTAINING EQUAL VOLUMES OF PROTEIN CONCENTRATE (11.8 mg/ml) AND RESERVOIR SOLUTION CONTAINING 45% v/v PEG200, 0.1M Tris-HCl (pH 6.4), VAPOR DIFFUSION, SITTING DROP, temperature 293K