4ZKH

Crystal structure of the PmFTN variant E44Q soaked in iron (overnight)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 2 3
Unit cell lengths	175.250, 175.250, 175.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.610 - 1.900
R-factor	0.1641
Rwork	0.162
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iwj
RMSD bond length	0.019
RMSD bond angle	1.752
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.610	48.610	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.110	0.035	0.977
Rmeas	0.120
Rpim	0.032	0.014	0.011
Total number of observations	1882556	67985	245703
Number of reflections	140366
<I/σ(I)>	15.9	41.3	2.5
Completeness [%]	100.0	99.7	100
Redundancy	13.4	14.6	12.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Sodiaum acetate pH 5.5, Ammonium sulfate, NaCl