3OCU

Structure of Recombinant Haemophilus Influenzae e(P4) Acid Phosphatase mutant D66N complexed with NMN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 65 2 2
Unit cell lengths	97.758, 97.758, 106.432
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.999 - 1.350
R-factor	0.1362
Rwork	0.135
R-free	0.15360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3et4
RMSD bond length	0.006
RMSD bond angle	1.172
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	1.400
High resolution limit [Å]	1.350	2.910	1.350
Rmerge	0.074	0.033	0.603
Number of reflections	66003
<I/σ(I)>	9.2
Completeness [%]	99.7	98.1	100
Redundancy	9.4	9.2	9.4

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