5XDH

His/DOPA ligated cytochrome c from an anammox organism KSU-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-11
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	42.794, 47.687, 48.993
Unit cell angles	96.46, 99.01, 102.13

Refinement procedure

Resolution	47.840 - 1.320
R-factor	0.1559
Rwork	0.155
R-free	0.17520
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.822
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.340
High resolution limit [Å]	1.320	3.580	1.320
Rmerge	0.044	0.028	0.304
Rmeas	0.051	0.033	0.351
Rpim	0.026	0.017	0.176
Number of reflections	83160
<I/σ(I)>	16
Completeness [%]	96.3	96.9	94.1
Redundancy	4	3.9	4
CC(1/2)		0.998	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	3.2M ammonium sulfate, 200mM Potassium sodium tartrate, 100mM Sodium acetate
1	VAPOR DIFFUSION, HANGING DROP		277	3.2M ammonium sulfate, 200mM Potassium sodium tartrate, 100mM Sodium acetate