2XOE

Crystal structure of flavoprotein NrdI from Bacillus anthracis in the semiquinone form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-5
Synchrotron site	MAX II
Beamline	I911-5
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-26
Detector	MARRESEARCH SX-165
Spacegroup name	P 21 21 21
Unit cell lengths	42.830, 45.260, 55.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.707 - 1.400
R-factor	0.1487
Rwork	0.147
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xod
RMSD bond length	0.024
RMSD bond angle	1.992
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.700	1.440
High resolution limit [Å]	1.400	1.400
Rmerge	0.090	0.740
Number of reflections	21791
<I/σ(I)>	9.1	1.5
Completeness [%]	99.3	98.7
Redundancy	4.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		10% (V/V) 2-PROPANOL, 0.2 M ZN ACETATE, 0.1 M NA CACODYLATE BUFFER PH 6.5