3Q2O

Crystal Structure 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	57.430, 82.445, 166.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 1.960
R-factor	0.1973
Rwork	0.195
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	homology model of 3K5I
RMSD bond length	0.009
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	19.960	2.070
High resolution limit [Å]	1.960	5.730	1.960
Rmerge	0.106	0.050	0.750
Number of reflections	56242	2474	7484
<I/σ(I)>	14.67	33.2	2.7
Completeness [%]	96.9	98.3	81.3
Redundancy	7.6	7.4	4.9

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 B5/17, pH 6.5, vapor diffusion, hanging drop, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1M MES, 5mM DTT, 9% glycerol, 10% PEG6000, Hampton Research Silver Bullet Bio additive B5/17, pH 6.5, vapor diffusion, hanging drop, temperature 298K