4I9J

Structure of the N254Y/H258Y mutant of the phosphatidylinositol-specific phospholipase C from S. aureus bound to diC4PC

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	2012-07-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	85.649, 57.473, 61.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.761 - 1.850
R-factor	0.1627
Rwork	0.160
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v18
RMSD bond length	0.019
RMSD bond angle	1.943
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.084	0.789
Number of reflections	230045
<I/σ(I)>	47.395	2.823
Completeness [%]	92.7	57.2
Redundancy	9.3	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	27% PEG 4000, 0.1M sodium acetate, 0.1M magnesium nitrate, 0.15M ammonium acetate , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K