3QFF

Crystal Structure of ADP complex of purK: N5-carboxyaminoimidazole ribonucleotide synthetase

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	2010-12-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	57.421, 82.089, 166.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.970 - 1.960
R-factor	0.2015
Rwork	0.199
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q2o
RMSD bond length	0.010
RMSD bond angle	1.182
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			2.080
High resolution limit [Å]	1.960	5.740	1.960
Rmerge	0.091	0.043	0.816
Number of reflections	55699	2451	7439
<I/σ(I)>	14.43	35.35	1.98
Completeness [%]	97.1	98.3	82.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1M MES, 5mM DTT, 9% glycerol, 10% PEG6000, Hampton Research Silver Bullet Bio additive C3/27 and 3mM ADP, pH 6.5, vapor diffusion, hanging drop, temperature 298K