1QV6

HORSE LIVER ALCOHOL DEHYDROGENASE HIS51GLN/LYS228ARG MUTANT COMPLEXED WITH NAD+ AND 2,4-DIFLUOROBENZYL ALCOHOL

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HLD

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	dialysis	7	278	50 mM ammonium N-[tris(hydroxymethyl)methyl)]-2-aminoethanesulfonate buffer, 1 mM NAD+, 10 mM 2,4-difluorobenzyl alcohol, 2-methyl-2,4-pentanediol, pH 7.0, dialysis, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.58

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.255	α = 91.61
b = 51.115	β = 103.05
c = 92.722	γ = 109.9

Symmetry
Space Group	P 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4		1999-05-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.9315	ESRF	ID14-4

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.8	10	93.3	0.063	7.5	1.94	63963	63963			16.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.8	1.85	93.6		0.22	3.3	1.9	4402

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1HLD	1.8	10	62071	62071	1572	93.35	0.1584	0.15841	0.15729	0.20277	RANDOM	19.556

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.26	-0.72	0.23	0.55	0.4	-1.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	15.645
r_scangle_it	4.751
r_dihedral_angle_1_deg	4.643
r_scbond_it	2.904
r_angle_refined_deg	1.736
r_mcangle_it	1.643
r_mcbond_it	0.962
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.209
r_symmetry_hbond_refined	0.151

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	15.645
r_scangle_it	4.751
r_dihedral_angle_1_deg	4.643
r_scbond_it	2.904
r_angle_refined_deg	1.736
r_mcangle_it	1.643
r_mcbond_it	0.962
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.209
r_symmetry_hbond_refined	0.151
r_chiral_restr	0.125
r_xyhbond_nbd_refined	0.119
r_bond_refined_d	0.018
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5572
Nucleic Acid Atoms
Solvent Atoms	587
Heterogen Atoms	112

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.