Dear All,
I have few basic questions for which I need help. I have a 3.4 A data and I have processed it to P4.
<!--[if !supportLists]-->1. <!--[endif]-->I used pointless to find SG, it suggests P41 21 2. But I see two strong intensities in systematic absences
Intensities of systematic absences
h k l Intensity Sigma I/Sigma
0 0 2 -0.7 0.3 -2.0
0 0 3 1.0 0.4 2.3
0 0 5 0.3 0.7 0.4
0 0 6 -0.7 0.9 -0.8
0 0 7 -0.4 0.9 -0.4
0 0 9 -0.2 0.9 -0.2
0 0 10 1.3 1.2 1.1
0 0 11 -0.8 2.1 -0.4
0 0 13 1.2 2.1 0.6
0 0 14 2.3 1.8 1.3
0 0 15 -1.0 1.9 -0.5
0 0 17 2.4 2.0 1.2
0 0 18 21.1 4.5 4.7
0 0 19 90.2 6.0 15.0
3 0 0 -0.1 0.2 -0.8
5 0 0 0.2 0.2 0.9
7 0 0 -0.3 0.2 -1.3
9 0 0 0.0 0.5 0.0
11 0 0 -0.2 0.6 -0.4
13 0 0 0.8 0.7 1.1
15 0 0 -1.2 0.6 -1.9
17 0 0 -0.3 0.8 -0.4
19 0 0 -1.4 0.6 -2.6
21 0 0 -2.2 1.2 -1.9
23 0 0 -0.8 1.3 -0.6
25 0 0 -1.2 1.1 -1.1
27 0 0 -0.9 1.6 -0.5
29 0 0 -0.4 1.7 -0.2
31 0 0 -7.1 1.3 -5.3
33 0 0 -2.4 2.1 -1.1
<!--[if !supportLists]-->2. <!--[endif]-->When I used phaser for MR, it gave weak solution in p43, so I scaled data in p43 21 2 (this also two intesities high like above in systamatic absences) and used for Phaser to get the following solution
SINGLE solution
SOLU SET RFZ=4.5 TFZ=9.4 PAK=0 LLG=105 TFZ==10.1 RF++ TFZ=17.7 PAK=0 LLG=282 TFZ==15.6 LLG=285 TFZ==12.4
SOLU SPAC P 43 21 2
SOLU 6DIM ENSE ensemble1 EULER 153.1 50.3 73.2 FRAC -0.11 0.03 -0.94 BFAC -2.65
SOLU 6DIM ENSE ensemble1 EULER 148.4 129.9 252.8 FRAC -0.32 -0.35 1.07 BFAC 4.01
Ensemble ensemble1 RMS variance(s): 1.13
<!--[if !supportLists]-->3. <!--[endif]-->I used this solution to further refine the model in refmac, using local ncs, with/without jelly, optimized weight/weight of 0.03, map sharpening with B=20 in several rounds.
I noticed that R factor R factor stayed around 33% while R free keeps floating around 42%. I could see some density for missing loop in the model and I could build but the R work and R free moving apart. By reading, I understand that this is very common for low resolution data unless I use appropriate restraints.
I am wondering if my space group is correct? I had understood that if it’s right SG, high intensity reflections will not be found in systematic absences but I started doubting if I have understood correctly.
This is my first low resolution data, I want use this opportunity to learn refmac well. So could you please let me know if my doubt is right regarding SG and how do I troubleshoot.
Thanks
SDY