NITRICOXIDESYNTHASE, BRAIN / BNOS / CONSTITUTIVE NOS / NC-NOS / NOS TYPE I / NEURONAL NOS / N-NOS / NNOS / PEPTIDYL-CYSTEINE S- ...BNOS / CONSTITUTIVE NOS / NC-NOS / NOS TYPE I / NEURONAL NOS / N-NOS / NNOS / PEPTIDYL-CYSTEINE S-NITROSYLASE NOS1 / NEURONAL NITRIC OXIDE SYNTHASE
Mass: 48812.527 Da / Num. of mol.: 2 / Fragment: HEME DOMAIN, RESIDUES 297-718 Source method: isolated from a genetically manipulated source Source: (gene. exp.) RATTUS NORVEGICUS (Norway rat) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P29476, nitric-oxide synthase (NADPH)
Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2→50 Å / Num. obs: 62892 / % possible obs: 96.5 % / Observed criterion σ(I): -3 / Redundancy: 4.8 % / Biso Wilson estimate: 44.09 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 18.5
Reflection shell
Resolution: 2→2.03 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.95 / Mean I/σ(I) obs: 0.4 / % possible all: 79.2
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
REFMAC
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2→49.373 Å / SU ML: 0.3 / σ(F): 1.35 / Phase error: 29.63 / Stereochemistry target values: ML Details: RESIDUES 339 TO 349 IN CHAIN A AND 339 TO 347 IN CHAIN B ARE DISORDERED.
Rfactor
Num. reflection
% reflection
Rfree
0.2155
3049
4.9 %
Rwork
0.1709
-
-
obs
0.1731
61919
95.09 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2→49.373 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6659
0
159
417
7235
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
7052
X-RAY DIFFRACTION
f_angle_d
1.123
9603
X-RAY DIFFRACTION
f_dihedral_angle_d
14.793
2581
X-RAY DIFFRACTION
f_chiral_restr
0.072
1001
X-RAY DIFFRACTION
f_plane_restr
0.005
1215
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9997-2.0309
0.3959
94
0.3698
1838
X-RAY DIFFRACTION
67
2.0309-2.0642
0.4625
110
0.3465
2047
X-RAY DIFFRACTION
73
2.0642-2.0998
0.3586
110
0.3478
2265
X-RAY DIFFRACTION
82
2.0998-2.138
0.3983
98
0.3288
2472
X-RAY DIFFRACTION
87
2.138-2.1791
0.3782
124
0.3135
2512
X-RAY DIFFRACTION
91
2.1791-2.2236
0.3746
127
0.2859
2642
X-RAY DIFFRACTION
94
2.2236-2.272
0.3591
152
0.2674
2718
X-RAY DIFFRACTION
98
2.272-2.3248
0.2968
165
0.2376
2734
X-RAY DIFFRACTION
100
2.3248-2.3829
0.2749
144
0.225
2789
X-RAY DIFFRACTION
100
2.3829-2.4474
0.3075
142
0.2255
2794
X-RAY DIFFRACTION
100
2.4474-2.5194
0.3097
139
0.2204
2779
X-RAY DIFFRACTION
100
2.5194-2.6007
0.2523
147
0.2005
2802
X-RAY DIFFRACTION
100
2.6007-2.6936
0.2657
138
0.2035
2783
X-RAY DIFFRACTION
100
2.6936-2.8015
0.2588
136
0.1904
2801
X-RAY DIFFRACTION
100
2.8015-2.929
0.2395
145
0.1861
2818
X-RAY DIFFRACTION
100
2.929-3.0834
0.2247
165
0.1752
2796
X-RAY DIFFRACTION
100
3.0834-3.2765
0.2317
140
0.173
2812
X-RAY DIFFRACTION
100
3.2765-3.5294
0.1818
141
0.1588
2835
X-RAY DIFFRACTION
100
3.5294-3.8845
0.2045
164
0.1334
2826
X-RAY DIFFRACTION
100
3.8845-4.4463
0.1633
144
0.1252
2876
X-RAY DIFFRACTION
100
4.4463-5.6006
0.1678
169
0.127
2885
X-RAY DIFFRACTION
100
5.6006-49.3885
0.1716
155
0.1572
3046
X-RAY DIFFRACTION
100
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
0.759
-0.1627
-0.4256
1.4219
0.0091
5.668
-0.058
0.1311
-0.0021
-0.0307
-0.0779
0.0679
-0.1132
-0.412
0.0813
0.1507
-0.017
-0.0113
0.1976
-0.0097
0.1827
11.5171
4.6707
22.7776
2
1.0638
-0.1108
-0.147
1.1873
0.4485
3.602
0.0089
0.0129
0.1003
-0.0902
-0.0843
-0.0068
-0.0103
0.0719
0.0535
0.1041
0.0032
0.0375
0.1481
0.0205
0.1766
12.4084
4.7938
60.0562
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESSEQ299:860)
2
X-RAY DIFFRACTION
2
(CHAINBANDRESSEQ299:860)
+
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