5HNT

Crystal Structure of AKR1C3 complexed with CAPE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-26
Detector	OXFORD ONYX CCD
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	48.757, 82.156, 76.074
Unit cell angles	90.00, 102.08, 90.00

Refinement procedure

Resolution	74.390 - 2.000
R-factor	0.1845
Rwork	0.182
R-free	0.22750
RMSD bond length	0.015
RMSD bond angle	1.668
Data reduction software	CrysalisPro
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.156	25.655	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.064	0.684
Rmeas	0.211
Rpim	0.084	0.027	0.342
Total number of observations	224647	7267	25164
Number of reflections	39654
<I/σ(I)>	7.9	25.6	2.3
Completeness [%]	99.8	98	99.4
Redundancy	5.7	5.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG 8000, NaCl, MES