4PTK

Crystal structure of Staphylococcal IMPase-I complex with 3Mg2+ and Phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 2 21
Unit cell lengths	60.428, 62.455, 140.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.720 - 2.503
R-factor	0.181
Rwork	0.177
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qmf
RMSD bond length	0.014
RMSD bond angle	1.807
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	140.497	46.676	2.640
High resolution limit [Å]	2.503	7.910	2.503
Rmerge		0.031	0.695
Rpim		0.013	0.266
Total number of observations		4422	19864
Number of reflections	18411
<I/σ(I)>	14.3	47	3.3
Completeness [%]	97.3	98.9	95.7
Redundancy	7.6	6.5	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2M MgCl2, 0.1M HEPES pH8,18% (W/V) PEG 3350, Soaked with 0.1M HEPES pH8, 18% (W/V) PEG 3350, 10% Glycerol for 24 hours, VAPOR DIFFUSION, HANGING DROP, temperature 298K