1F0I

THE FIRST CRYSTAL STRUCTURE OF A PHOSPHOLIPASE D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-09-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	57.280, 57.420, 68.700
Unit cell angles	90.00, 93.17, 90.00

Refinement procedure

Resolution	10.000 - 1.400
R-factor	0.1297 *
Rwork	0.130
R-free	0.18230 *
RMSD bond length	0.014 *
RMSD bond angle	1.959 *
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	MLPHARE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.641	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.058	0.204
Total number of observations	261275 *
Number of reflections	86896
<I/σ(I)>	7.4
Completeness [%]	99.2	99.2
Redundancy	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	298	0.2 M NH4Ac, 0.1 M Citrate/Phosphate buffer, 27.5% PEG 4000, pH 5.4, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium acetate	0.2 (M)
2	1	reservoir	citrate/phophosphate	0.1 (M)
3	1	reservoir	PEG4000	27.5 (%)