6NSY

X-ray reduced Catalase 3 From N.Crassa in Cpd I state (0.263 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, 154.500, 160.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.596 - 2.200
R-factor	0.1564
Rwork	0.154
R-free	0.20220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aj9
RMSD bond length	0.004
RMSD bond angle	0.739
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	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.145	0.352
Rmeas	0.171	0.415
Number of reflections	158332	11654
<I/σ(I)>	6.77	3.41
Completeness [%]	96.5	95.88
Redundancy	3.35	3.31
CC(1/2)	0.979	0.812

Crystallization Conditions

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