4ZL5

Crystal structure of the PmFTN variant E44H soaked in iron (45 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	2010-05-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 4 21 2
Unit cell lengths	126.460, 126.460, 170.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.930 - 1.850
R-factor	0.1739
Rwork	0.172
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zkh
RMSD bond length	0.019
RMSD bond angle	1.805
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]	47.930	44.710	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.032	0.809
Rmeas	0.096
Rpim	0.035	0.012	0.351
Total number of observations	789488	36173	105995
Number of reflections	117178
<I/σ(I)>	12	31.9	2.1
Completeness [%]	99.6	99.5	99.2
Redundancy	6.7	8.9	6.3

Crystallization Conditions

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