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. Author manuscript; available in PMC: 2013 Sep 21.

Published in final edited form as: ACS Chem Biol. 2012 Jul 2;7(9):1536–1546. doi: 10.1021/cb300191k

Table 2.

Crystallographic and refinement statistics.

	Flap+ (L10I/G48V/I54V/V82A)				WT				Act (V82T/I84V)

Parameters	APV	ATV	DRV	SQV	APV	ATV	DRV^a,^b	SQV^c	APV^RT,^a	ATV	DRV^a,^b	SQV^RT
PDB code	3EKP	3EKW	3EKT	3EKQ	3EKV	3EKY	1T3R	1HXB	1T7J	3EL9	1T7I	3EL4
Resolution (Å)	2.15	1.6	1.97	2.2	1.8	1.7	1.2	2.3	2.2	1.6	1.35	2.0
Space group	P6₁	P2₁2₁2₁	P6₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P6₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Unit Cell a (Å)	92.0	51.2	92.0	51.2	50.7	51.0	54.9	63.3	51.1	50.7	50.9	51.3
b (Å)	-	58.5	-	59.3	57.4	58.8	57.8		59.3	58.1	58.0	59.3
c (Å)	106.2	61.3	106.2	61.4	61.7	61.3	62.0	83.5	61.8	61.4	61.7	62.1
Total reflections	161411	175086	202358	37340	49469	68018	302022		49950	87982	256671	81540
Unique reflections	27531	24185	34578	9789	14987	19646	55056		9705	23103	39998	12975
Completeness (%)	99.5	96.6	95.8	98.3	79.7	93.5	95.5		96.8	93.6	98.0	97.2
R_merge (%)	5.4	3.3	5.0	4.6	2.9	5.0	3.8		8.7	4.8	4.4	7.0
I/σ_I	11.1	17.1	15.4	11.4	19.0	11.3	25.0		5.9	11.7	13.5	6.0
REFINEMENT	CCP4	CCP4	CCP4	CCP4	CCP4	CCP4	CCP4	X-PLOR	CNS	CCP4	CCP4	CNS
R factor (%)	19.6	18.7	20.9	19.5	19.0	17.3	14.1	16.1	20.3	19.2	16.3	19.0
R_free (%)	25.5	22.2	25.6	24.6	22.6	20.5	17.9	NA	24.4	21.7	20.0	22.3
RMSD in
bond length (Å)	0.009	0.006	0.007	0.008	0.007	0.007	0.004	0.013	0.007	0.006	0.005	0.007
bond angle (°)	1.4	1.4	1.1	1.3	1.4	1.2	1.5	2.9	1.4	1.3	1.4	1.3

^a

DRV_WT, DRV_Act, and APV_Act are from reference (21)

^b

Data collection carried out at Advanced Light Source (ALS)

^c

SQV_WT (50)

^RT Room temperature