Table 1.

Crystallographic data on PduOC:heme.

PduOC:heme
EXPERIMENTAL CONDITIONS
Beamline	ELETTRA XRD1
Wavelength (Å)	1.0
Temperature (K)	100
Detector	PILATUS 2M
CRYSTAL PARAMETERS
Space Group	P21
Unit cell parameters (Å, °)	a = 71.30, b = 130.12, c = 120.75; α = β = γ 90.00
Mosaicity (°)	0.55
Twin fractions	0.204, 0.796 (-h-kl)
%VSolvent	38
DATA COLLECTION AND PROCESSING
No. of observations	401,563 (58,869)a
No. of unique reflections	152,372 (22,309)
Rmerge (I)b	0.091 (0.385)
Average I/σ(I)	7.8 (2.6)
Completeness (%)	98.2 (98.8)
Multiplicity	2.6 (2.6)
REFINEMENT STATISTICS
Resolution range (Å)	33.07–1.97 (2.08–1.97)
No. of reflections used	144,524
Rfactorc	0.1580
Rfreed	0.1856
Overall fig. of merit	0.891
MODEL
No. of protein atoms	16,391
No. of heme atoms	344
No. of glycerol atoms	150
No. of water molecules	1441
Other atoms (ions)	24
Total number of atoms	18,350
RMSD FROM IDEAL GEOMETRY
Bond lengths (Å)	0.019
Bond angles (°)	2.0
RAMACHANDRAN (%)
Favored	99.1
Allowed	0.6
Outliers	0.3

Experimental conditions, data collection parameters, and processing/refinement statistics.

^aValues in parenthesis are for the highest resolution shell.

^b$R_{merge}=\frac{{\displaystyle \sum \left(I-\langle I\rangle \right)}}{{\displaystyle \sum I}}$

^c$R_{factor}=\frac{{\displaystyle \sum \left|F_o-F_c\right|}}{{\displaystyle \sum F_o}}$ where F_o and F_c are observed and calculated structure factors, respectively.

^dR_free calculated for ca. 5% of the observed reflections.