8BCI

Crystal structure of short-chain dehydrogenase PA3128 from Pseudomonas aeruginosa PAO1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	C 1 2 1
Unit cell lengths	221.335, 65.688, 66.269
Unit cell angles	90.00, 107.35, 90.00

Refinement procedure

Resolution	48.230 - 1.700
R-factor	0.1544
Rwork	0.153
R-free	0.18650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iqg
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.230	48.230	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.068	0.018	0.782
Rmeas	0.077	0.020	0.884
Rpim	0.036	0.009	0.406
Total number of observations	449835	2860	22560
Number of reflections	99754	645	4923
<I/σ(I)>	16.4	87.1	2.1
Completeness [%]	99.9	98.7	99.8
Redundancy	4.5	4.4	4.6
CC(1/2)	0.999	1.000	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	1 M LiCl, 12 % PEG 6000, 0.1 M MES pH 6.2