6NT0

Catalase 3 from N.Crassa in ferrous state, X-ray reduced (1.315 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)	0.9674
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	29.655 - 2.200
R-factor	0.1538
Rwork	0.151
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aj9
RMSD bond length	0.004
RMSD bond angle	0.685
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]	29.655	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.130	0.322
Rmeas	0.154	0.379
Number of reflections	149236	14510
<I/σ(I)>	7.36	3.79
Completeness [%]	90.1	88.34
Redundancy	3.07	3.14
CC(1/2)	0.983	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.6	277	Ammonium tartrate dibasic, PEG 3350