5HV0

Structural Analysis of Cofactor Binding of a Prolyl 4-Hydroxylase from the Pathogenic Bacterium Bacillus anthracis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-21
Detector	NOIR-1
Wavelength(s)	1.00
Spacegroup name	P 3
Unit cell lengths	90.336, 90.336, 51.423
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.117 - 1.630
R-factor	0.1759
Rwork	0.174
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3itq
RMSD bond length	0.025
RMSD bond angle	0.841
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.117	39.117	1.720
High resolution limit [Å]	1.630	5.150	1.630
Rmerge		0.031	0.414
Rmeas	0.071
Rpim	0.030
Total number of observations	322968
Number of reflections	58550
<I/σ(I)>	20	19.2	1.8
Completeness [%]	99.9	98.5	100
Redundancy	5.5	5.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	0.1 M HEPES pH 7.8, 0.05 M Cadmium sulfate, 0.9 M Sodium acetate tri-hydrate, 0.1 M Ammonium sulfate