4RV3

Crystal structure of a pentafluoro-Phe incorporated Phosphatidylinositol-specific phospholipase C (H258X)from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2014-01-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	59.850, 59.850, 180.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.870 - 2.000
R-factor	0.1825
Rwork	0.180
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.020
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.870	2.070
High resolution limit [Å]	2.000	2.000
Rmerge		0.199
Number of reflections	22311
<I/σ(I)>		3.9
Completeness [%]	96.6	74.6
Redundancy	4.31	2.13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	26% PEG 4000,0.150M ammonium acetate,0.1M sodium acetate, 0.1M magnesium nitrate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K