Table 1.

Data collection and refinement statistics

Dataset name	Crystal form A	Crystal form B Ir-derivative*	Crystal form B native	Crystal form C
Data collection†
Beamline	X29	X29	NE-CAT ID-C	NE-CAT ID-C
Wavelength, Å	1.07500	1.09520	0.97949	0.97950
Space group	P212121	P6522	P6522	P65
Unit cell parameters, Å	a = 55.80	a = 178.64	a = 178.50	a = 175.29
	b = 100.23
	c = 277.59	c = 86.47	c = 86.64	c = 86.46
Resolution, Å	100–3.0 (3.19–3.0)	50–2.6 (2.75–2.6)	50–3.15 (3.35–3.15)	50–2.5 (2.65–2.5)
Unique reflections	31,980 (5,030)	47,089 (7,080)	14,356 (2,246)	52,159 (8,369)
Completeness, %	99.7 (99.0)	98.7 (91.8)	99.0 (98.6)	99.1 (98.8)
Multiplicity	6.8 (6.1)	10.6 (7.6)	4.1 (4.1)	3.7 (3.8)
<I/σI>	13.3 (2.4)	19.0 (2.2)	12.1 (2.8)	10.1 (1.5)
RmergeI, %‡	13.2 (81.7)	10.5 (89.8)	10.8 (49.5)	11.3 (88.2)
RmeasI, %‡	14.3 (89.2)	11 (96.2)	12.4 (56.8)	13.2 (103)
RpimI, %§	5.5 (34.8)	2.5 (24.3)	6.0 (27.4)	6.8 (52.9)
Wilson B-factor, Å2	54.9	55.7	54.8	49.7
Refinement
Resolution, Å	69.4–3.0	48.4–2.6	48.4–3.15	47.8–2.5
No. reflections	30,384	23,925	13,635	49,415
Rwork/Rfree, %¶	22.4/26.1	18.5/22.9	21.5/24.7	19.3/21.9
No. atoms
Protein	8,338	4,159	4,213	8,286
Water	—	165	—	115
Metal/ion	2 Fe	1 Fe, 1 Ir	1 Fe, 1PO4	2 Fe
B-factors, Å2
Protein	75.6	49.9	63.9	45.7
Water	—	47.1	—	36.8
Metal/ion	60.2 (Fe)	27.5 (Fe), 68.8 (Ir)	50.3 (Fe), 68.8 (PO4)	35.4 (Fe)
RMS deviations
Bond lengths, Å	0.006	0.01	0.005	0.006
Bond angles, °	1.09	1.35	1.01	1.09
Ramachandran plot║
Favored/outliers, %	96.5/0	95.9/0.39	94.2/0	98/0
PDB ID code	4F2Z	4F3A	4F30	4F3D

*Bijvoet pairs treated separately.

^†Values in parentheses show the highest-resolution shell of data.

^‡As defined in XDS.

^§As defined in ref. 66.

^¶As defined in REFMAC.

^║As defined in MolProbity.