Table 1.

Data Collection and Refinement Statistics

	KPR	KPRA181L
	Data Collection
PDB entry	4YCA	4S3M
space group	P212121	I121
unit cell dimensions [a, b, c (Å); α, β, γ (deg)]	42.2, 85.2, 177.1, 90.0, 90.0, 90.0	123.0, 66.8, 88.7, 90.0, 112.0, 90.0
resolution (Å)	1.81 (1.87–1.84)a [1.84–1.81]b	2.62 (2.82–2.72) [2.72–2.60]
completeness (%)	99.9 (100) [99.6]	99.2 (99.8) [94.4]
redundancy	13.8 (12.6) [6.6]	10.6 (3.4) [11.3]
no. of reflections	820276	214018
I/σ(I)	24.84 (2.19) [1.34]	12.88 (2.80) [1.12]
CC1/2c	0.999 (0.73) [0.53]	0.997 (0.89) [0.48]
Rmeasd (%)	10.8 (136.2) [150.2]	15.8 (102.0) [124.1]
	Refinement
Rwork/Rfree	0.173/0.211	0.222/0.268
Rfree in the highest-resolution shell	0.361e	0.379e
no. of proteinf/water atoms	4740/411	4289/42
B factor (Å2) for proteinf/water	29.4/39.2	62.3/47.4
	Stereochemical Ideality
bond lengths (Å2)	0.008	0.002
bond angles (deg)	1.07	0.665
φ, ψ preferred region (%)	95.60	94.79
φ, ψ additionally allowed (%)	4.03	4.83
φ, ψ disallowed region (%)	0.37g	0.39g

^aValues in parentheses are for the highest-resolution shell based on an I/σ cutoff of 2.

^bValues in brackets are for the highest-resolution shell used in refinement based on the CC_1/2 cutoff (see Materials and Methods).

^cCC_1/2 is the percentage of correlation between intensities from random half- data sets.²⁰

^dR_meas is the redundancy-independent merging R factor.⁴⁴

^eHighest-resolution shells for refinement were 1.80–1.84 Å for KPR and 2.60–2.66 Å for KPR_A181L.

^fProtein including the NADPH cofactor.

^gSee the text for a description of the Ramachandran outlier.