3OCX

Structure of Recombinant Haemophilus influenzae e(P4) Acid Phosphatase mutant D66N complexed with 2'-AMP

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	2010-01-21
Detector	NOIR-1
Wavelength(s)	1.00
Spacegroup name	P 65 2 2
Unit cell lengths	97.870, 97.870, 107.598
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.422 - 1.901
R-factor	0.1794
Rwork	0.177
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3et4
RMSD bond length	0.006
RMSD bond angle	1.018
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.6.2_432)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.120	0.048	0.534
Number of reflections	24575
<I/σ(I)>	6.6
Completeness [%]	99.9	100	98.3
Redundancy	20.3	19.3	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	23-28% (w/v) PEG 3350, 0.05-0.2 M ammonium citrate dibasic, 0.05-0.15 mM MgCl2 , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K