. 2010 Sep 8;99(5):1586–1595. doi: 10.1016/j.bpj.2010.05.041

Table 1.

Data collection and refinement statistics

	I^∗	Br^∗	Cl^∗	F^∗
PDB code	3LB1	3LB2	3LB3	3LB4
Space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Unit-cell parameters
a (Å)	57.84	58.01	58.20	59.78
b (Å)	67.25	67.36	67.21	67.49
c (Å)	69.13	69.42	68.72	67.84
Data collection
Temperature (K)	100	100	100	100
Wavelength (Å)	1.5000	0.91942	1.0000	1.0000
Resolution (Å)	35.0–1.76	35.0–1.06	35.0–1.85	35.0–1.56
	(1.81–1.76)^†	(1.09–1.06)^†	(1.90–1.85)^†	(1.60–1.56)^†
Unique reflections	25737(1737)^†	121970(8490)^†	22277(15730)^†	33583(2740)^†
Completeness (%)	94.24(87.82)^†	98.67(93.80)^†	94.25(92.91)^†	94.03(95.34)^†
R_merge^‡ (%)	4.1(9.8)	5.2(31.8)	10.1(32.2)	6.1(38.3)
I/σI	37.9(13.2)^†	22.5(3.8)^†	7.9(3.4)^†	10.9(3.9)^†
Redundancy	3.5(3.4)^†	4.0(3.3)^†	3.4(3.4)^†	3.1(3.3)^†
Refinement
R_work/R_free (%)^§	18.6/22.7	16.8/18.3	18.7/24.3	19.5/23.5
Average B factor (Å²)
All atoms	12.73	10.16	19.13	17.19
Protein	11.81	8.98	18.55	15.19
Water	21.59	20.21	30.35	28.75
No. of atoms
Protein	2658	3122	2192	2849
Water	268	356	213	299
RMSD from ideal
Bond length (Å)	0.008	0.006	0.008	0.011
Bond angle (deg)	1.124	1.170	1.157	1.377
Ramachandran plot^¶ (%)
Most favored	94.4	94.4	94.4	94.8
Allowed	5.6	5.6	5.6	5.2

^∗

Crystal containing 4-halophenol in complex with WT DHP; the letter specifies the halogen substituent.

^†

Values in parentheses are the highest-resolution shell.

^‡

R_merge= (Σ_hΣ_i{} × 100%, where I_i is the ith measurement and <I(h)> is the weighted mean of all measurements of I(h).

^§

R_work = Σ|F_o − F_c|/ΣF_o × 100%, where F_o and F_c are observed and calculated structure factors, respectively; R_free is R factor for the subset (5%) of reflections selected before, and not included in the refinement.

^¶

Calculated using PROCHECK.