3R5H

Crystal Structure of ADP-AIR 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	2011-02-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	57.442, 82.785, 168.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.760 - 2.200
R-factor	0.1821
Rwork	0.179
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q20
RMSD bond length	0.011
RMSD bond angle	1.314
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.330
High resolution limit [Å]	2.200	6.290	2.200
Rmerge	0.054	0.036	0.199
Rmeas		0.040	0.218
Number of reflections	41312	1853	6203
<I/σ(I)>	22.57	38.82	8.65
Completeness [%]	98.8	94.7	94.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1M MES, 5mM DTT, 11% glycerol, 10% PEG 6000, Hampton Research Addition Screen Condition 46, 10mM MgCl2; Crystal soaked for one minute with 10mM AIR, pH 6.5, vapor diffusion, hanging drop, temperature 298K