[ccp4bb] IUCr computing school

2017-03-12 Thread Garib Murshudov
Dear All, Just before IUCr main congress there is going to be a Crystallographic Computing School. It will take place on 15th-20th of August 2017 in Bangalore. It promises to be very exciting school with lectures from various experts in Crystallography and some tutorials and with a lot of discu

Re: [ccp4bb] How the IMEAN is calculated in scalepack2mtz

2017-03-12 Thread Phil Evans
Sorry Ian, I was attributing this to Kevin apologies Phil > On 12 Mar 2017, at 21:56, Ian Tickle wrote: > > > Eleanor, > > Phil is right about the bias of the weighted mean, here's how I do it using a > minimum mean-squared error estimator which seems to give more accurate > results than e

Re: [ccp4bb] How the IMEAN is calculated in scalepack2mtz

2017-03-12 Thread Eleanor Dodson
Thanks Ian. e On 12 March 2017 at 21:56, Ian Tickle wrote: > > Eleanor, > > Phil is right about the bias of the weighted mean, here's how I do it > using a minimum mean-squared error estimator which seems to give more > accurate results than either the unweighted or the weighted mean: > > http:/

Re: [ccp4bb] How the IMEAN is calculated in scalepack2mtz

2017-03-12 Thread Ian Tickle
Eleanor, Phil is right about the bias of the weighted mean, here's how I do it using a minimum mean-squared error estimator which seems to give more accurate results than either the unweighted or the weighted mean: http://staraniso.globalphasing.org/Optimal-F-estimator.pdf This is actually about

Re: [ccp4bb] ADD sulfinic-cysteine to protein aa-chain

2017-03-12 Thread Paul Emsley
On 11/03/2017 17:37, Renato Mateus Domingos wrote: Hi Hi. I add the sulfinic cysteine in my coordinate map, however I am strugling to make proper bonds between the aa chain of the protein and the sulfinic cysteine I added. the PDB does not recognize the modified cysteine I added as an amino

Re: [ccp4bb] How the IMEAN is calculated in scalepack2mtz

2017-03-12 Thread Phil Evans
It should be the unweighted mean to avoid bias towards I+ or I- (or Kevin Cowtan had a more complicated way) Phil > On 12 Mar 2017, at 17:58, Eleanor Dodson wrote: > > You read: > h k l IPLUS SIGIPLUS INEG SIGINEG > Then program calculates this: > >SIGIMEAN = SIGIPLUS*S

Re: [ccp4bb] How the IMEAN is calculated in scalepack2mtz

2017-03-12 Thread Eleanor Dodson
You read: h k l IPLUS SIGIPLUS INEG SIGINEG Then program calculates this: SIGIMEAN = SIGIPLUS*SIGINEG/(SIGIPLUS+SIGINEG) IMEAN = (IPLUS/SIGIPLUS + INEG/SIGINEG)*SIGIMEAN ie: IMEAN = ( IPLUS*SIGINEG + INEG * SIGIPLUS ) / /(SIGIPLUS+SIGINEG) Is that the right thing