1S1R

Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2001-09-30
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93
Spacegroup name	P 32 2 1
Unit cell lengths	57.917, 57.917, 206.168
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.000 * - 2.100 *
R-factor	0.15963
Rwork	0.158
R-free	0.19600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ihi
RMSD bond length	0.009
RMSD bond angle	1.200 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.000 *
High resolution limit [Å]	2.100 *	2.100 *
Rmerge	0.087 *	0.220 *
Total number of observations	243584 *
Number of reflections	23069 *	2550 *
<I/σ(I)>	1.7
Completeness [%]	94.7 *	74.6 *
Redundancy	10.6 *	1.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	291	PEG, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop	potassium phosphate	10 (mM)	pH7.0
3	1	drop	dithiothreitol	1 (mM)
4	1	drop	EDTA	1 (mM)
5	1	drop	NADP+	2 (mM)
6	1	reservoir	PEG4000	25 (%(w/v))
7	1	reservoir	sodium citrate	100 (mM)	pH6.0
8	1	reservoir	MPD	2.5 (%(v/v))
9	1	reservoir	ammonium acetate	400 (mM)