6KK8

XN joint refinement of manganese catalase from Thermus Thermophilus HB27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-03-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 3
Unit cell lengths	133.396, 133.396, 133.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.384 - 2.349
R-factor	0.1536
Rwork	0.152
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v8u
RMSD bond length	0.007
RMSD bond angle	1.261
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.500	2.430	1.390
High resolution limit [Å]	1.370	2.350	1.370
Rmerge	0.092	0.742	0.956
Rpim	0.030	0.381	0.365
Number of reflections	164892	14524	8188
<I/σ(I)>	25.7	1.4	1.8
Completeness [%]	100.0	97	100
Redundancy	9.8	4.4	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	293	1.95 M Ammonium Sulfate d-8, 14.5v/v% ethylenglycol, 50 mM AMPSO buffer pD 9.6. Drop: 32 mg/mL of manganese catalase was mixed with equal volume of Reservoir.
1	VAPOR DIFFUSION, SITTING DROP	8.2	293	1.95 M Ammonium Sulfate d-8, 14.5v/v% ethylenglycol, 50 mM AMPSO buffer pD 9.6. Drop: 32 mg/mL of manganese catalase was mixed with equal volume of Reservoir.