5JZ8

Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine, and factor X substrate peptide fragment (39mer)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	50.244, 91.020, 122.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.556 - 2.095
R-factor	0.1897
Rwork	0.188
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5apa
RMSD bond length	0.003
RMSD bond angle	0.700
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.095	4.520	2.095
Rmerge	0.118	0.055	0.658
Number of reflections	33687
<I/σ(I)>	7.8
Completeness [%]	99.4	97.9	99.2
Redundancy	6	6.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100 mM Bis-tris propane, 200mM sodium acetate, 20% PEG 3350, 1 mM manganese chloride, 2 mM N-oxalylglycine, 726 uM FX peptide, 18 mg/ml protein