4I3Y

Crystal structure of Staphylococcal inositol monophosphatase-1: 100 mM LiCl soaked inhibitory complex

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	2012-08-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 2 21
Unit cell lengths	60.136, 62.819, 141.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.590 - 2.040
R-factor	0.1873
Rwork	0.184
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qmf
RMSD bond length	0.018
RMSD bond angle	2.151
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.790	19.586	2.150
High resolution limit [Å]	2.040	6.450	2.040
Rmerge		0.024	0.583
Rmeas		0.026	0.630
Rpim		0.010	0.235
Total number of observations		7940	35402
Number of reflections	34974
<I/σ(I)>	17.5	58.7	3.5
Completeness [%]	99.9	96.5	99.9
Redundancy	7.1	6.6	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) PEG3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K