4MHB

Structure of a putative reductase from Yersinia pestis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	110
Detector technology	CCD
Collection date	2012-06-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	128.746, 128.746, 277.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.400 - 1.750
R-factor	0.1791
Rwork	0.178
R-free	0.20240
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.435
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_1101)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.076	4.000	0.784
Number of reflections	232270
<I/σ(I)>	20.2	31.02	2.46
Completeness [%]	99.4	96.1	100
Redundancy	6.1	5.6	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	1.3M Ammonium Sulphate, 3.2% Jeffamine ED-2001, 10mM Ethanole, 100mM HEPES, 2% glycerol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K