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: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.9→1.98 Å / Num. obs: 75020 / % possible obs: 99.3 % / Observed criterion σ(I): -3 / Redundancy: 5.9 % / Biso Wilson estimate: 30.91 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 14.6
Reflection shell
Resolution: 1.9→1.98 Å / Redundancy: 5.6 % / Rmerge(I) obs: 1.5 / Mean I/σ(I) obs: 1.2 / % possible all: 99.3
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
XDS
datareduction
Aimless
datascaling
REFMAC
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.902→38.955 Å / SU ML: 0.25 / σ(F): 1.33 / Phase error: 28.44 / 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
0.2148
3712
5 %
Rwork
0.1757
-
-
obs
0.1777
74710
98.91 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.902→38.955 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6659
0
155
574
7388
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
7057
X-RAY DIFFRACTION
f_angle_d
1.068
9610
X-RAY DIFFRACTION
f_dihedral_angle_d
14.509
2582
X-RAY DIFFRACTION
f_chiral_restr
0.072
998
X-RAY DIFFRACTION
f_plane_restr
0.005
1219
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9017-1.9257
0.4087
130
0.3684
2347
X-RAY DIFFRACTION
89
1.9257-1.9511
0.3918
136
0.3466
2584
X-RAY DIFFRACTION
99
1.9511-1.9778
0.3944
152
0.3067
2590
X-RAY DIFFRACTION
99
1.9778-2.006
0.3542
136
0.3056
2640
X-RAY DIFFRACTION
99
2.006-2.036
0.3084
125
0.2706
2595
X-RAY DIFFRACTION
99
2.036-2.0678
0.3155
137
0.2679
2607
X-RAY DIFFRACTION
99
2.0678-2.1017
0.339
136
0.2636
2574
X-RAY DIFFRACTION
99
2.1017-2.1379
0.3711
111
0.2437
2664
X-RAY DIFFRACTION
99
2.1379-2.1768
0.3297
128
0.2356
2614
X-RAY DIFFRACTION
99
2.1768-2.2187
0.3583
124
0.2222
2541
X-RAY DIFFRACTION
97
2.2187-2.264
0.2661
152
0.2138
2660
X-RAY DIFFRACTION
100
2.264-2.3132
0.2759
157
0.1954
2562
X-RAY DIFFRACTION
100
2.3132-2.367
0.2528
131
0.1839
2659
X-RAY DIFFRACTION
100
2.367-2.4262
0.2331
134
0.1798
2594
X-RAY DIFFRACTION
100
2.4262-2.4918
0.253
131
0.1872
2676
X-RAY DIFFRACTION
100
2.4918-2.5651
0.2392
136
0.1842
2614
X-RAY DIFFRACTION
99
2.5651-2.6478
0.2273
129
0.1893
2647
X-RAY DIFFRACTION
99
2.6478-2.7425
0.2694
136
0.1914
2637
X-RAY DIFFRACTION
99
2.7425-2.8522
0.2283
132
0.177
2652
X-RAY DIFFRACTION
100
2.8522-2.982
0.1971
145
0.1698
2636
X-RAY DIFFRACTION
100
2.982-3.1391
0.2318
155
0.1751
2652
X-RAY DIFFRACTION
100
3.1391-3.3357
0.2084
128
0.1695
2655
X-RAY DIFFRACTION
99
3.3357-3.5931
0.1836
141
0.1528
2680
X-RAY DIFFRACTION
99
3.5931-3.9544
0.1752
140
0.1427
2686
X-RAY DIFFRACTION
100
3.9544-4.5259
0.1508
146
0.1313
2692
X-RAY DIFFRACTION
99
4.5259-5.6992
0.172
160
0.1339
2695
X-RAY DIFFRACTION
99
5.6992-38.9631
0.154
144
0.158
2845
X-RAY DIFFRACTION
98
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
0.3466
-0.0141
-0.3085
0.6946
-0.0233
3.3917
-0.0563
0.0957
0.0019
-0.0036
-0.0485
0.0257
-0.0304
-0.2378
0.0436
0.176
-0.0294
0.0033
0.1465
0.0009
0.1253
11.5876
4.6619
22.7234
2
0.5421
-0.1876
-0.0423
0.4991
0.2676
2.2127
-0.0143
-0.0052
0.05
-0.0893
-0.064
-0.0123
0.0025
0.1332
0.0309
0.077
0.0175
0.0253
0.0801
0.0095
0.1307
12.4478
4.7931
59.9126
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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