5JZU

Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine and factor X substrate peptide fragment (26mer)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.83440
Spacegroup name	P 21 21 21
Unit cell lengths	50.230, 90.810, 124.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.045 - 2.500
R-factor	0.1944
Rwork	0.193
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5apa
RMSD bond length	0.004
RMSD bond angle	0.742
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.045	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.134	0.870
Number of reflections	20354
<I/σ(I)>	14.6	3.2
Completeness [%]	99.9	100
Redundancy	12.9	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100 mM Bis-tris propane, 20 mM sodium/potassium phosphate, 20% PEG 3350, 1 mM manganese chloride, 2 mM N-oxalylglycine, 1.65 mM factor X peptide, 18 mg/ml asph protein