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. Author manuscript; available in PMC: 2009 Jun 13.
Published in final edited form as: J Biol Chem. 2008 Apr 11;283(24):16830–16839. doi: 10.1074/jbc.M801778200

Table 1.

Data Collection and Refinement Statistics

Structure AKR1D1-NADP+-testosterone complex AKR1D1-NADP+-cortisone complex AKR1D1-NADP+-progesterone complex AKR1D1-NADP+-HEPES complex AKR1D1-NADP+ complex
PDB code 3BUR 3CMF 3COT 3BUV 3BV7
Resolution range, Å 50.0 - 1.62 50.0 - 1.90 30.0 - 2.03 50.0 - 1.35 50.0 - 1.79
Unique reflections measured 86,037 (7,952) 51,994 (4,640) 44,101 (4,301) 147,700 (13,665) 66,774 (6,684)
Rmergea 0.103 (0.36)b 0.112 (0.50)b 0.131 (0.58)b 0.094 (0.41) b 0.109 (0.39) b
I/σ(I) 20.3 (2.7)b 10.9 (2.5)b 12.2 (2.0)b 22.6 (1.9)b 20.5 (3.4)b
Completeness (%) 96.0 (90.0) b 93.7 (84.9) b 97.6 (96.9) b 95.7 (89.6) b 98.6 (100.0) b
Reflections used in refinement, test set 81,663/4,306 49,006/2,451 41,289/1,866 140,579/7,075 63,520/2,800
R/Rfreec 0.228/0.248 0.195/0.223 0.194/0.234 0.218/0.232 0.236/0.257
Protein atomsd 5,254 5,254 5,254 5,254 5,254
Water moleculesd 498 616 497 556 304
NADP+ moleculesd 2 2 2 2 2
Glycerol moleculesd 10 - - 2 3
Testosterone moleculesd 2 - - - -
Cortisone moleculesd - 2 - - -
Progesterone moleculesd - - 2 - -
HEPES moleculesd - - - 1 -
R.m.s. deviations
Bond lengths, Å 0.007 0.006 0.007 0.005 0.012
Bond angles, ° 1.1 1.2 1.1 1.2 1.1
Average B-factors, Å2
Main chain atoms 17 15 26 16 20
Side chain atoms 22 17 28 19 25
Water molecules 31 27 35 26 25
NADP+ 14 10 20 12 16
Testosterone 34 - - - -
Cortisone - 41 - - -
Progesterone - - 54 - -
HEPES - - - 34 -
Glycerol 42 - - 43 41
Ramachandran statisticse
Allowed (%) 90.4 89.2 89.0 89.9 91.1
Additionally allowed (%) 9.3 10.5 10.7 9.8 8.6
Generously allowed (%) 0.0 0.3 0.3 0.2 0.2
Disallowed (%) 0.2 0.0 0.0 0.2 0.2
a

Rmerge = Σ| I-〈I〉| /ΣI, where I is the observed intensity and 〈I〉 is the average intensity calculated for replicate data.

b

Number in parentheses refer to the outer 0.1 Å shell of data.

c

Crystallographic R factor, R = Σ(| Fo | -| Fc|)/Σ| Fo|, for reflections contained in the working set. Free R factor, Rfree = Σ(| Fo| - | Fc|)/Σ| Fo|, for reflections contained in the test set excluded from refinement. | Fo| and | Fc| are the observed and calculated structure factor amplitudes, respectively.

d

Per asymmetric unit.

e

Calculated with PROCHECK (50).