3A6K

The E122Q mutant creatininase, Mn-Zn type

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	2008-11-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	164.200, 164.200, 164.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.200
Rwork	0.207
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j2t
RMSD bond length	0.006
RMSD bond angle	1.240
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.118	0.355
Number of reflections	128840
<I/σ(I)>	24.2	2.9
Completeness [%]	98.8	98.8
Redundancy	11.3	11.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	46% PEG200, 10mM Magnesium chloride, 100mM MES buffer, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K