4CQD

The reaction mechanism of the N-isopropylammelide isopropylaminohydrolase AtzC: insights from structural and mutagenesis studies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-14
Detector	ADSC CCD
Spacegroup name	C 1 2 1
Unit cell lengths	106.346, 87.063, 113.859
Unit cell angles	90.00, 104.58, 90.00

Refinement procedure

Resolution	43.570 - 2.250
R-factor	0.16768
Rwork	0.166
R-free	0.19434
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qt3
RMSD bond length	0.008
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.190	0.950
Number of reflections	47468
<I/σ(I)>	9	3
Completeness [%]	99.3	98.6
Redundancy	6.7	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.8		3.5 MG/ML PROTEIN OVER A RESERVOIR OF 2.5 M MALONATE PH 6.0, 10% (V/V) MALATE/MES/TRIS BUFFER AT PH 7.8; DROPS WERE 150 NL PROTEIN, 120 NL RESERVOIR AND 30 NL SEEDS FROM THE NATIVE CRYSTALS.