3RLG

Crystal structure of Loxosceles intermedia phospholipase D isoform 1 H12A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.458
Spacegroup name	P 1 21 1
Unit cell lengths	49.575, 49.455, 56.395
Unit cell angles	90.00, 105.56, 90.00

Refinement procedure

Resolution	27.160 - 1.600
R-factor	0.16601
Rwork	0.164
R-free	0.19791
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rlh
RMSD bond length	0.029
RMSD bond angle	2.133
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.073	0.053	0.370
Number of reflections	34632
<I/σ(I)>	16.1
Completeness [%]	98.9	97.3	92.4
Redundancy	5.1	5.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M Tris-HCl pH 7.5 and 35%(v/v) PEG200 , VAPOR DIFFUSION, HANGING DROP, temperature 291K