Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 4.6 Å3/Da / Density % sol: 74 % / Description: NONE
Crystal grow
pH: 7 Details: PROTEIN WAS CRYSTALLIZED FROM 27-33 % PEG 300, 0.1 M NACL AND 0.1M NA-PHOSPHATE (PH 7.0). NMH WAS ADDED TO THE DROP AS A SATURATED SOLUTION.
Resolution: 3.7→37.777 Å / SU ML: 0.65 / σ(F): 0 / Phase error: 37.68 / Stereochemistry target values: ML Details: COORDINATES WERE RESTRAINED TO 2JLN DURING REFINEMENT. COMPOUND WAS A MIXTURE OF D AND L FORMS OF NMH. BOTH BIND EQUALLY WELL. REFINED BOTH AT HALF OCCUPANCY.
Rfactor
Num. reflection
% reflection
Rfree
0.3077
1802
9.8 %
Rwork
0.2557
-
-
obs
0.2606
10642
88.86 %
Solvent computation
Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 195 Å2
Refinement step
Cycle: LAST / Resolution: 3.7→37.777 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3513
0
37
0
3550
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
3655
X-RAY DIFFRACTION
f_angle_d
1.274
4992
X-RAY DIFFRACTION
f_dihedral_angle_d
15.347
1226
X-RAY DIFFRACTION
f_chiral_restr
0.054
587
X-RAY DIFFRACTION
f_plane_restr
0.007
606
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
3.7-3.8
0.4202
154
0.4137
1255
X-RAY DIFFRACTION
86
3.8-3.9117
0.3524
112
0.3909
1156
X-RAY DIFFRACTION
84
3.9117-4.0378
0.4743
125
0.3957
1218
X-RAY DIFFRACTION
83
4.0378-4.182
0.3628
122
0.3362
1255
X-RAY DIFFRACTION
85
4.182-4.3492
0.3195
141
0.2764
1239
X-RAY DIFFRACTION
88
4.3492-4.5468
0.2891
124
0.2458
1277
X-RAY DIFFRACTION
88
4.5468-4.7861
0.3034
148
0.2316
1240
X-RAY DIFFRACTION
88
4.7861-5.0853
0.2801
157
0.2285
1290
X-RAY DIFFRACTION
90
5.0853-5.4768
0.2825
136
0.2269
1308
X-RAY DIFFRACTION
91
5.4768-6.026
0.3414
140
0.2231
1318
X-RAY DIFFRACTION
92
6.026-6.8934
0.3028
152
0.2638
1317
X-RAY DIFFRACTION
93
6.8934-8.6676
0.2451
154
0.2414
1356
X-RAY DIFFRACTION
95
8.6676-37.7791
0.303
137
0.2233
1328
X-RAY DIFFRACTION
92
Refinement TLS params.
Method: refined / Origin x: 5.0626 Å / Origin y: 16.1843 Å / Origin z: -21.6688 Å
11
12
13
21
22
23
31
32
33
T
1.355 Å2
0.2057 Å2
-0.0372 Å2
-
1.1273 Å2
-0.3577 Å2
-
-
1.2732 Å2
L
7.1609 °2
-1.0714 °2
2.4955 °2
-
14.4465 °2
-1.9955 °2
-
-
2.5954 °2
S
0.3518 Å °
-0.0763 Å °
-0.5717 Å °
0.8713 Å °
-0.0225 Å °
-0.2977 Å °
-0.01 Å °
-0.0026 Å °
-0.329 Å °
Refinement TLS group
Selection details: ALL
+
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