. Author manuscript; available in PMC: 2009 Jun 8.

Published in final edited form as: J Mol Biol. 2007 Sep 29;374(3):655–670. doi: 10.1016/j.jmb.2007.09.067

Table 1.

Crystallographic Data Statistics

	Crystal form I (apo)						Crystal form II (ADP)
Data collection statistics
	Native		SeMet				Native
Wavelength			0.9799 Å		0.9801Å	0.9499Å
Space group	P6₅22		P6₅22				P2₁2₁2₁
Unit cell (Å)	a = b = 86.55 Å c = 236.06 Å		a = b = 87.20 Å c = 235.59 Å				a = 75.63 Å, b = 120.64 Å, c = 157.33 Å
Resolution (Å)	2.9		3.2		3.2	3.2	3.2
Completeness (%)	98.1 (99.2)		99.6 (97.8)		99.4 (95.9)	99.3 (94.8)	99.4 (97.3)
I/σ^a	37.5 (3.8)		38.7 (3.6)		37.3 (3.0)	37.0 (2.6)	26.9 (2.5)
R_merge (%)^a	6.3 (60.6)		8.1 (50.5)		6.8 (55.9)	6.8 (50.5)	4.2 (47.5)
Redundancy	13.2		13.3		13.3	13.2	3.7
Unique reflections	10,792		9,425		9,428	9,466	24,259
MAD phasing statistics for Crystal form I
	Peak		Edge		Remote
	Isomorphous	Anomalous	Isomorphous	Anomalous	Isomorphous	Anomalous
Phasing power^b
Centric	-	-	0.888	-	1.011	-
Acentric	-	2.438	0.928	1.552	1.159	1.524
FOM^c
Centric	0.346
Acentric	0.507
FOM after DM^d	0.820
Refinement statistics (Native data set)
R_work/R_free(%)^e	25.8/28.8						25.5/30.5
Rmsd, bonds (Å)	0.009						0.008
Rmsd, angles (°)	1.135						1.281
Mean B (Å²)	61.8						120.0
Ramachandran	86.2%/13.0%/0.4%/0.4%						73.8%/24.8%/1.4%/0%
Molecules/ASU	1						3

Values in parentheses are for the highest resolution bin.

Phasing power = < [| Fh(calc) |/phase-integrated lack of closure] >.

Figure of merit.

Figure of merit after solvent flattening in the program DM.

R = Σ (|F_obs| − |F_calc|)/|F_obs|. R_free is the R value obtained for a test set of reflections that consisted of a randomly selected 5% subset of the diffraction data used during refinement.