6ZTC

CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-04-21
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	49.071, 68.163, 68.517
Unit cell angles	90.00, 96.70, 90.00

Refinement procedure

Resolution	20.000 - 1.840
R-factor	0.1669
Rwork	0.164
R-free	0.22670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	Coordinates determined in-house
RMSD bond length	0.006
RMSD bond angle	1.402
Data reduction software	TRUNCATE (6.1)
Data scaling software	SCALA (3.3.15)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.054	21.054	1.940
High resolution limit [Å]	1.840	5.820	1.840
Rmerge		0.032	0.485
Rmeas	0.071	0.038	0.570
Rpim	0.037	0.020	0.297
Total number of observations		4494	18705
Number of reflections	37894	1252	5323
<I/σ(I)>	13.3	33	2.5
Completeness [%]	97.4	97.1	94.5
Redundancy	3.6	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	293	PEG6000, dioxane, TRIS-HCl, glycerol.