4I40

crystal structure of Staphylococcal inositol monophosphatase-1: 50mM LiCl inhibited complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Detector technology	IMAGE PLATE
Collection date	2012-09-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 2 21
Unit cell lengths	59.977, 62.397, 140.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.740 - 2.500
R-factor	0.1794
Rwork	0.175
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qmf
RMSD bond length	0.013
RMSD bond angle	1.724
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]	70.319	19.728	2.630
High resolution limit [Å]	2.500	7.900	2.500
Rmerge		0.039	0.582
Rmeas		0.043	0.632
Rpim		0.018	0.243
Total number of observations		3796	17642
Number of reflections	18941
<I/σ(I)>	11.9	33.8	3.5
Completeness [%]	99.7	93.9	99.3
Redundancy	6.6	6	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2M MgCl2, 0.1M HEPES, 20%(w/v) PEG3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K