4ZL6

Crystal structure of the PmFTN variant E44H soaked in iron (3 h)

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	2010-03-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 4 21 2
Unit cell lengths	126.720, 126.720, 170.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.280 - 1.900
R-factor	0.1691
Rwork	0.167
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zl5
RMSD bond length	0.020
RMSD bond angle	1.794
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.280	42.281	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.031	0.504
Rmeas	0.085
Rpim	0.028	0.012	0.270
Total number of observations	934635	34229	73518
Number of reflections	108379
<I/σ(I)>	16.5	42.4	2.5
Completeness [%]	99.3	99.1	96.7
Redundancy	8.6	9.2	4.8

Crystallization Conditions

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