4HV5

Structure of the MNTR FE2+ complex with E site metal binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-05
Detector	NOIR-1
Spacegroup name	P 21 21 21
Unit cell lengths	45.980, 75.230, 97.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.990 - 1.900
R-factor	0.233
Rwork	0.230
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MNTR
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	EPMR
Refinement software	PHENIX ((PHENIX.REFINE: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.000	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.109	0.595
Number of reflections	26399
<I/σ(I)>	9.2	2.7
Completeness [%]	96.8	97.4
Redundancy	6.2	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		100 MM HEPES, 7.0, 90 MM LITHIUM SULFATE, 20% 1,2-PROPANEDIOL, 10 MM ASCORBIC ACID, 1 MM FERROUS SULFATE , VAPOR DIFFUSION, HANGING DROP