6NSW

X-ray reduced Catalase 3 From N.Crassa in Cpd I state (0.135 MGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-29
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9764
Spacegroup name	P 21 21 21
Unit cell lengths	131.100, 154.400, 160.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.596 - 2.099
R-factor	0.1725
Rwork	0.170
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aj9
RMSD bond length	0.003
RMSD bond angle	0.636
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.596	2.150
High resolution limit [Å]	2.099	2.100
Rmerge	0.157	0.373
Rmeas	0.198	0.480
Number of reflections	153203	11159
<I/σ(I)>	4.39	2.03
Completeness [%]	80.5	79.94
Redundancy	2.02	1.92
CC(1/2)	0.964	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		277	PEG 3350, Ammonium dibasic phosphate