4I3E

Crystal structure of Staphylococcal IMPase - I complexed with products.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 2 21
Unit cell lengths	60.327, 62.510, 140.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.710 - 2.600
R-factor	0.1851
Rwork	0.181
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.704
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.463	19.703	2.740
High resolution limit [Å]	2.599	8.220	2.600
Rmerge		0.039	0.347
Rmeas		0.042	0.375
Rpim		0.014	0.138
Total number of observations		5007	15198
Number of reflections	16765
<I/σ(I)>	18	48.1	5
Completeness [%]	98.4	92.8	93.9
Redundancy	8.6	8.8	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2M MgCl2, 0.1M HEPES, 20% (W/V) PEG 3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K