4MXK

X-ray structure of Fe(II)-ZnPIXFeBMb1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	77
Detector technology	CCD
Collection date	2013-05-30
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0781
Spacegroup name	P 21 21 21
Unit cell lengths	39.750, 47.593, 76.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.340 - 1.520
R-factor	0.18161
Rwork	0.179
R-free	0.21991
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	2.755
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.520	1.520
Rmerge		0.585
Number of reflections	22825
<I/σ(I)>		1.8
Completeness [%]		98.2
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.77	277	0.1M sodium cacodylate, 0.2M NaOAC.3H2O, 30-32% PEG 10K, pH 6.77, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	6.77	277	0.1M sodium cacodylate, 0.2M NaOAC.3H2O, 30-32% PEG 10K, pH 6.77, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	6.77	277	0.1M sodium cacodylate, 0.2M NaOAC.3H2O, 30-32% PEG 10K, pH 6.77, VAPOR DIFFUSION, HANGING DROP, temperature 277K