5ID9

Crystal structure of equine serum albumin in complex with phosphorodithioate derivative of myristoyl cyclic phosphatidic acid (cPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-12
Detector	RAYONIX MX-225
Wavelength(s)	0.9184
Spacegroup name	P 61
Unit cell lengths	93.860, 93.860, 141.790
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.480
R-factor	0.17261
Rwork	0.170
R-free	0.22906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ot2
RMSD bond length	0.020
RMSD bond angle	1.847
Data reduction software	XDS (VERSION July 4, 2012)
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.580
High resolution limit [Å]	2.480	2.480
Rmerge	0.088	0.991
Number of reflections	24973
<I/σ(I)>	14.5	2.1
Completeness [%]	99.6	99.4
Redundancy	4.6	4.7
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	1.8 M Ammonium sulfate, 0.1 M acetate buffer pH 4.5, cocrystallization