3C78

0.98 A crystal structure of nitrophorin 4 from Rhodnius prolixus containing FE(III) 2,4 dimethyl deuteroporphyrin ix complexed with ammonia at ph 7.5

Replaces:  2AT7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2005-02-23
Detector	ADSC QUANTUM 315
Spacegroup name	C 1 2 1
Unit cell lengths	69.873, 42.490, 52.633
Unit cell angles	90.00, 94.08, 90.00

Refinement procedure

Resolution	20.300 - 0.980
R-factor	0.167
Rwork	0.165
R-free	0.18900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1x8p
RMSD bond length	0.015
RMSD bond angle	2.446
Data scaling software	CrystalClear (V. 1.3.6 D*TREK (MSC/RIGAKU))
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.280	1.020
High resolution limit [Å]	0.980	0.980
Rmerge	0.080	0.400
Number of reflections	75395
<I/σ(I)>	30.3	4.3
Completeness [%]	85.5	72
Redundancy	4.52	2.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	300	AMMONIUM PHOSPHATE, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 300.0K