Table 1 Data collection and refinement statistics.

	XFEL (SIRAS)		SR (SAD)
	Native	Hg-derivative	Hg-derivative
Beamline	SACLA BL3		SPring-8 BL26B2
Wavelength (Å)	0.981	0.984	0.9839
Beam energy^* or photon flux	30.0 μJ/pulse	86.4 μJ/pulse	2.0 × 10¹⁰ phs/s
X-ray detector	MPCCD (short working distance octal)		MX225
Space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Unit cell (a, b, c; Å)	48.2, 77.6, 84.8	48.1, 77.5, 84.8	48.11, 77.18, 84.92
Resolution range^† (Å)	10–1.50 (1.56–1.50)	25–1.60 (1.66–1.60)	40–1.70 (1.80–1.70)
Completeness^† (%)	100 (100)	100 (100)	99.8 (99.3)
SFX multiplicity^†	222.2 (196)	106.2 (44)	n/a
Redundancy^†	n/a	n/a	3.9 (3.8)
No. crystals	10,792	10,000	1
R_split^†,^§	0.2727 (1.671)	0.3727 (5.772)	n/a
R_meas^†,^¶	n/a	n/a	0.101 (0.728)
^†,^‡	2.56 (0.63)	1.82 (0.19)	10.58 (2.15)
CC_1/2^†,^#	0.893 (0.1988)	0.835 (0.0279)	0.997 (0.696)
CC_ano^**	n/a	−0.066	0.16
Refinement
R_work, R_free	0.1845, 0.2318	0.2021, 0.2354	0.1444, 0.1776
No. atoms (mean B-factor)
protein	2,427 (27.0)	2,403 (27.8)	2,456 (22.6)
water	188 (39.9)	164 (35.6)	158 (35.0)
ligand/ion	9 (32.6)	9 (30.6)	9 (44.6)
Hg	n/a	2 (25.6)	3 (21.8)
r.m.s. deviation from ideal
bond lengths (Å)	0.011	0.014	0.019
bond angles (°)	1.346	1.452	1.778
Ramachandran plot
Favored (%)	97.76	95.78	95.25
Allowed (%)	2.24	4.22	4.43
Outlier (%)	0	0	0.32

^*XFEL beam energy calculated from the reflectivity or the transmittance of the components between the beam monitor and the sample position (attenuator, KB-mirrors, Be windows and air path).
^†Values in parenthesis are for the highest resolution shell.
^‡Note that σ(I) estimation method is different between CrystFEL and XDS and they cannot be compared.
^§¹².
^¶⁴⁰.
^#CC_1/2 is a correlation coefficient of intensities between randomly-halved datasets⁴¹.
^**CC_ano is a correlation coefficient of anomalous intensity differences between randomly-halved datasets.

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