3ZJE

A20 OTU domain in reversibly oxidised (SOH) state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-27
Detector	ADSC QUANTUM 315
Spacegroup name	P 1
Unit cell lengths	43.850, 69.150, 84.700
Unit cell angles	99.14, 100.28, 97.09

Refinement procedure

Resolution	33.717 - 1.840
R-factor	0.1841
Rwork	0.182
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vfj
RMSD bond length	0.018
RMSD bond angle	1.678
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.400	1.940
High resolution limit [Å]	1.840	1.840
Rmerge	0.050	0.450
Number of reflections	78093
<I/σ(I)>	15.3	2.5
Completeness [%]	94.3	93.9
Redundancy	3.3	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.2		2-2.5 M NACL, 0.1 M MES [PH 6-6.7]