THIS CONSTRUCT (RESIDUES 21-375) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUES 21-375) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
モノクロメーター: single crystal Si(111) bent / プロトコル: MAD / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
ID
波長 (Å)
相対比
1
0.91837
1
2
0.97932
1
反射
解像度: 2.1→28.711 Å / Num. obs: 25691 / % possible obs: 99.5 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 33.623 Å2 / Rmerge(I) obs: 0.106 / Net I/σ(I): 10.21
反射 シェル
Diffraction-ID: 1
解像度 (Å)
最高解像度 (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
2.1-2.17
0.862
1.6
16286
4605
99
2.17-2.26
0.7
2
18322
5171
99.7
2.26-2.36
0.614
2.3
16849
4826
99.5
2.36-2.49
0.496
2.8
17367
5175
99.4
2.49-2.64
0.323
4
16228
4766
99.6
2.64-2.85
0.241
5.6
18434
5161
99.6
2.85-3.13
0.141
9.2
17070
4843
99.6
3.13-3.59
0.073
16.1
17182
5032
99.4
3.59-4.51
0.042
26.8
17508
4913
99.7
4.51
0.033
31.4
17326
5011
99.1
-
位相決定
位相決定
手法: 多波長異常分散
-
解析
ソフトウェア
名称
バージョン
分類
NB
MolProbity
3beta29
モデル構築
PDB_EXTRACT
3.1
データ抽出
SHELX
位相決定
SHARP
位相決定
XSCALE
July4, 2012
データスケーリング
REFMAC
5.7.0032
精密化
XDS
データ削減
SHELXD
位相決定
autoSHARP
位相決定
精密化
構造決定の手法: 多波長異常分散 / 解像度: 2.1→28.711 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.94 / Occupancy max: 1 / Occupancy min: 0.35 / SU B: 8.247 / SU ML: 0.11 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.176 / ESU R Free: 0.163 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2 .A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...詳細: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2 .A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. SODIUM (NA), CHLORIDE (CL), AND GLYCEROL (GOL) FROM THE CRYSTALLIZATION/CRYO CONDITIONS HAVE BEEN MODELED INTO THE STRUCTURE.4.ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 5.WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 6. AN UNKNOWN ION (UNX) HAS BEEN MODELED BASED ON A PEAK IN THE ANOMALOUS DIFFERENCE FOURIER MAP. THE ION LIKELY CO-PURIFIED WITH THE PROTEIN. X-RAY FLUORESCENCE EXCITATION SPECTRA WERE INCONCLUSIVE IN DETERMINING THE METAL IDENTITY WITH MINOR PEAKS FOR ZN, CU, FE AND CA. FOR THE PURPOSE OF REFINEMENT THE UNX ATOM TYPE X WAS ASSIGNED SCATTERING FACTORS EQUIVALENT TO CA WHICH GAVE A REASONABLE FIT TO THE OBSERVED DENSITY. 7. THE SCATTERING FACTORS FOR SULFUR, CHLORINE, SELENIUM AND THE UNKNOWN X ATOMS WERE ADJUSTED BY REFMAC 5.7.0032 TO ACCOUNT FOR ANOMALOUS DISPERSION BASED ON THE WAVELENGTH 0.91837 A (S F'= 0.16, CL F'= 0.19, SE F'= -1.94, X F'= 0.27). THE CROMER MANN VALUES LISTED IN THE CIF VERSION OF THE FILE INCLUDE THIS CORRECTION.
Rfactor
反射数
%反射
Selection details
Rfree
0.2202
1307
5.1 %
RANDOM
Rwork
0.1707
-
-
-
obs
0.1731
25691
99.73 %
-
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK