5JPR

Neutron Structure of Compound II of Ascorbate Peroxidase

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-10-14
Detector	MAATEL IMAGINE
Wavelength(s)	3.2 - 4.2
Spacegroup name	P 42 21 2
Unit cell lengths	82.095, 82.095, 75.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.714 - 2.202
R-factor	0.2401
Rwork	0.236
R-free	0.31040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xif
RMSD bond length	0.016
RMSD bond angle	1.366
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	2.200
Rmerge	0.180
Number of reflections	9220
<I/σ(I)>	7
Completeness [%]	69.8
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	300	2.25 M Lithium sulfate, 0.1 M HEPES pH 8.3 - 8.9
1	VAPOR DIFFUSION, HANGING DROP	8	300	2.25 M Lithium sulfate, 0.1 M HEPES pH 8.3 - 8.9