4ZKX

Crystal structure of the PmFTN variant E44Q soaked in iron (5 min)

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	175.070, 175.070, 175.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.560 - 1.800
R-factor	0.1691
Rwork	0.168
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zkw
RMSD bond length	0.021
RMSD bond angle	1.937
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.05)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.560	48.556	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.032	0.866
Rmeas	0.091
Rpim	0.024	0.009	0.255
Total number of observations	2345139	79669	316623
Number of reflections	164331
<I/σ(I)>	20.6	50.8	2.9
Completeness [%]	100.0	99.7	100
Redundancy	14.3	14.6	13.3

Crystallization Conditions

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