A: 3-hydroxy-3-methylglutaryl-coenzyme A reductase B: 3-hydroxy-3-methylglutaryl-coenzyme A reductase C: 3-hydroxy-3-methylglutaryl-coenzyme A reductase D: 3-hydroxy-3-methylglutaryl-coenzyme A reductase hetero molecules
Type: MAR CCD 165 mm / Detector: CCD / Date: Jul 10, 2003
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Redundancy: 4.4 % / Av σ(I) over netI: 10.4 / Number: 279766 / Rmerge(I) obs: 0.06 / Χ2: 1 / D res high: 2.4 Å / D res low: 50 Å / Num. obs: 64140 / % possible obs: 97.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
5.17
50
99.9
1
0.029
0.973
4.6
4.1
5.17
100
1
0.037
1.214
4.6
3.58
4.1
100
1
0.048
1.212
4.5
3.26
3.58
100
1
0.064
1.117
4.5
3.02
3.26
100
1
0.086
0.997
4.5
2.85
3.02
100
1
0.123
0.959
4.5
2.7
2.85
100
1
0.165
0.886
4.4
2.59
2.7
99
1
0.193
0.855
4.2
2.49
2.59
93.6
1
0.222
0.825
4
2.4
2.49
86.9
1
0.252
0.806
3.8
Reflection
Resolution: 2.4→50 Å / Num. obs: 64140 / % possible obs: 97.9 % / Redundancy: 4.4 % / Rmerge(I) obs: 0.06 / Χ2: 0.996 / Net I/σ(I): 10.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
2.4-2.49
3.8
0.252
5669
0.806
86.9
2.49-2.59
4
0.222
6085
0.825
93.6
2.59-2.7
4.2
0.193
6488
0.855
99
2.7-2.85
4.4
0.165
6553
0.886
100
2.85-3.02
4.5
0.123
6493
0.959
100
3.02-3.26
4.5
0.086
6545
0.997
100
3.26-3.58
4.5
0.064
6551
1.117
100
3.58-4.1
4.5
0.048
6542
1.212
100
4.1-5.17
4.6
0.037
6583
1.214
100
5.17-50
4.6
0.029
6631
0.973
99.9
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
REFMAC
refinement
PDB_EXTRACT
3.004
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.4→50 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.915 / SU B: 8.087 / SU ML: 0.187 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.581 / ESU R Free: 0.272 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
3290
5.1 %
RANDOM
Rwork
0.19
-
-
-
obs
0.192
64058
97.78 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 34.367 Å2
Baniso -1
Baniso -2
Baniso -3
1-
3.4 Å2
0 Å2
1.36 Å2
2-
-
-1.99 Å2
0 Å2
3-
-
-
-0.1 Å2
Refinement step
Cycle: LAST / Resolution: 2.4→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
12282
0
148
645
13075
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.021
12618
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
11691
X-RAY DIFFRACTION
r_angle_refined_deg
1.083
1.983
17057
X-RAY DIFFRACTION
r_angle_other_deg
0.755
3
27238
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.564
5
1646
X-RAY DIFFRACTION
r_chiral_restr
0.061
0.2
1955
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
14114
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
2345
X-RAY DIFFRACTION
r_nbd_refined
0.177
0.2
2723
X-RAY DIFFRACTION
r_nbd_other
0.211
0.2
14024
X-RAY DIFFRACTION
r_nbtor_other
0.08
0.2
7679
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.15
0.2
649
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.114
0.2
14
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.187
0.2
46
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.144
0.2
4
X-RAY DIFFRACTION
r_mcbond_it
0.383
1.5
8166
X-RAY DIFFRACTION
r_mcangle_it
0.734
2
13054
X-RAY DIFFRACTION
r_scbond_it
1.03
3
4452
X-RAY DIFFRACTION
r_scangle_it
1.852
4.5
4003
LS refinement shell
Resolution: 2.4→2.462 Å / Total num. of bins used: 20
Rfactor
Num. reflection
Rfree
0.287
210
Rwork
0.232
3873
all
-
4083
+
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