5YWX

Crystal structure of hematopoietic prostaglandin D synthase in complex with F092

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	47.040, 48.170, 92.110
Unit cell angles	98.97, 92.34, 90.01

Refinement procedure

Resolution	47.040 - 1.740
R-factor	0.2055
Rwork	0.203
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cvd
RMSD bond length	0.011
RMSD bond angle	1.470
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.26)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.040	47.000	1.770
High resolution limit [Å]	1.740	9.040	1.740
Rmerge	0.102	0.055	0.609
Rmeas	0.126	0.067	0.748
Rpim	0.072	0.038	0.429
Number of reflections	79469	584	4275
<I/σ(I)>	5.9
Completeness [%]	97.1	99	95.6
Redundancy	3	3.3	3
CC(1/2)	0.988	0.984	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8.5	293	35% PEG6000, 5 mM DTT, 2 mM MgCl2, 2 mM Glutathione, 2% Dioxane, 50 mM Tris-HCl, pH 8.5