3KS0

Crystal structure of the heme domain of flavocytochrome b2 in complex with Fab B2B4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-10
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	P 1 21 1
Unit cell lengths	72.580, 83.680, 92.165
Unit cell angles	90.00, 96.80, 90.00

Refinement procedure

Resolution	24.750 - 2.700
R-factor	0.21771
Rwork	0.214
R-free	0.28907
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.821
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	PHASER (1.3.2)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	71.980	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge	0.165	0.060	0.666
Number of reflections	29267
<I/σ(I)>	9.1	6.8	1.2
Completeness [%]	97.0	94.1	94.6
Redundancy	3.5	3.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	20 % PEG 4000, 0.1 M MES pH 6.5, 0.2 M MgCl2, vapor diffusion, temperature 291K