. 2011 May 11;20(7):1265–1274. doi: 10.1002/pro.654

Table I.

Crystallographic Data and Refinement Statistics

Protein	eqFP578f pH 5.5 (PDB_ID: 3PIB)	eqFP578f pH 4.0 (PDB_ID: 3PJB)	Katushka pH 8.5 (PDB_ID: 3PJ7)	Katushka pH 5.0 (PDB_ID: 3PJ5)
Crystallographic data
Space group	I4₁	P6₁22	I4₁	P6₁22
Cell dimensions (Å, °)	a, b = 161.2, c = 75.7	a, b = 104.7, c = 216.5	a, b = 161.4, c = 74.5	a, b = 104.4, c = 218.0
Z/(Z')	32 (4)	24 (2)	32 (4)	24 (2)
Estimated solvent content (%)	45	60	44	60
Temperature (K)	100	100	100	100
Wavelength (Å)	1.00	1.00	1.00	1.00
Resolution range (Å)	35.9–1.15 (1.19–1.15)^a	34.7–1.75 (1.82–1.75)^a	25.0–1.85 (1.93–1.85)^a	30.0–1.60 (1.66–1.60)^a
Total reflections measured	1,761,066	793,793	390,600	645,605
Unique reflections observed	314,476	69,631	78,120	88,439
Multiplicity	5.6 (4.7)^a	11.4 (11.6)^a	5.0 (5.0)^a	7.3 (7.2)^a
I/σ (I)	28.3 (2.4)^a	28.6 (4.4)^a	16.7 (2.6)^a	19.6 (2.4)^a
R_merge	0.055 (0.488)^a	0.062 (0.562)^a	0.096 (0.655)^a	0.106 (0.719)^a
Completeness (%)	92.8 (59.9)^a	97.8 (94.8)^a	97.7 (97.1)^a	97.5 (97.0)^a
Refinement statistics
Non-H atoms in model
Protein	7,288 [4×(1-230) res]	3,559 [2×(2-226) res]	7,151 [4×(3-227) res]	3,646 [2×(0-225) res]
Water	721	340	463	288
SO₄				15 (3 ions)
Glycerol	24 (4 mol)	12 (2 mol)	0	0
R_work^b	0.155 (99.0% data, F ≥ 0)	0.177 (98.0% data, F ≥ 0)	0.196 (97.9% data, F ≥ 0)	0.187 (98.0% data, F ≥ 0)
R_free^b	0.177 (1.0% data, F ≥ 0)	0.208 (2.0% data, F ≥ 0)	0.252 (2.1% data, F ≥ 0)	0.226 (2.0% data, F ≥ 0)
Mean B factor/(RMSD)^c (Å²)
Protein atoms
main chain	13.6 (0.9)^c	25.2 (2.0)^c	33.8 (0.9)^c	23.9 (0.7)^c
side chain	16.3 (2.0)^c	29.1 (3.5)^c	35.2 (2.1)^c	25.6 (1.6)^c
Chromophore	13.5 (3.3)^c	24.3 (4.3)^c	31.7 (1.4)^c	21.0 (2.4)^c
Ramachandran statistics (%)
Preferred/allowed/disallowed regions	98.2/1.8/0.0	98/2.0/0.0	97.0/2.5 /0.5	97.0/2.5/0.5

Values in parentheses are given for the highest-resolution shells.

Percent of the data reserved for working and free sets.

Root mean square deviation.