8HUB

AMP deaminase 2 in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-31
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	124.516, 162.533, 289.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	98.840 - 3.250
R-factor	0.2589
Rwork	0.258
R-free	0.27580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hu6
RMSD bond length	0.002
RMSD bond angle	0.439
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.840	3.330
High resolution limit [Å]	3.240	3.240
Rmerge	0.080	0.480
Rmeas	0.087	0.516
Rpim	0.032	0.187
Number of reflections	46752	3407
<I/σ(I)>	17.9	4.1
Completeness [%]	99.8	98.9
Redundancy	7.4	7.6
CC(1/2)	0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	295.15	85 mM MES ph 5.9, 20% PEG8000, 170 mM ammonium sulfate, 15% glycerol, 10mM compound