3TA8

Crystal structure HP-NAP from strain YS39 iron loaded (cocrystallization 5mM)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	CCD
Collection date	2010-06-13
Detector	ADSC QUANTUM 270
Wavelength(s)	1.50000
Spacegroup name	F 4 3 2
Unit cell lengths	188.530, 188.530, 188.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.490 - 2.500
R-factor	0.21396
Rwork	0.213
R-free	0.24236
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ji4
RMSD bond length	0.013
RMSD bond angle	1.365
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.076	0.393
Number of reflections	10455
<I/σ(I)>	39.7	4.92
Completeness [%]	99.9	99.7
Redundancy	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	293	0.1M L-arginine, 20% ethylene glycol, 0.01M ferrous sulfate , pH 8.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K