| Indicator | SGML | Display | Notes | Example SGML | Example display |
| Study type | <study-type
method="method" source="source"> |
Method source study | Capitalize first letter of method. If source is `x-ray', display `X-ray'. | <study-type
method="single-crystal" source="x-ray"> |
Single-crystal X-ray study |
| Conditions (temperature and pressure) | <conditions
temperature="T" pressure="P"> |
T = T K | Always display temperature. | <conditions
temperature="297" pressure="0"> |
T = 297 K |
| T = T K, P = P kPa | If P > 0, display pressure; otherwise, don't. | <conditions
temperature="297" pressure="120"> |
T = 297 K, P = 120 kPa | ||
| Geometry precision | <geometry-precision
bond="A-A" value="V"> V is to three decimal places. |
Mean σ(A-A) = V Å | Replace the hyphen in A-A with an – in SGML display. | <geometry-precision
bond="C-C" value="0.002"> |
Mean σ(C–C) = 0.002 Å |
| Completeness | <completeness
hydrogen="H" nonhydrogen="N"> H = % value
|
Some non-H atoms missing | If N = incomplete, display this; otherwise, display nothing. | <completeness
hydrogen="100" nonhydrogen="complete"> |
|
| <completeness
hydrogen="100" nonhydrogen="incomplete"> |
Some non-H atoms missing | ||||
| H-atom completeness H% | If H < 100 and N = complete, display this; otherwise, display nothing. | <completeness
hydrogen="90" nonhydrogen="complete"> |
H-atom completeness 90% | ||
| <completeness
hydrogen="95" nonhydrogen="incomplete"> |
Some non-H atoms missing | ||||
| Disorder | <disorder
mainresidue="M" solvent="S"> M = 1|0
|
Disorder in main residue | If M = 1, display this; otherwise, display nothing. |
<disorder
mainresidue="0" solvent="0"> |
|
|
<disorder
mainresidue="1" solvent="0"> |
Disorder in main residue | ||||
| Disorder in solvent or counterion | If S = 1 and M = 0, display this; otherwise, display nothing. | <disorder
mainresidue="0" solvent="1"> |
Disorder in solvent or counterion | ||
|
<disorder
mainresidue="1" solvent="1"> |
Disorder in main residue | ||||
| R factor | <r-factor value="R">
Three decimal places. |
R factor = R | <r-factor
value="0.045"> |
R factor = 0.045 | |
| wR factor | <wr-factor value="W">
Three decimal places. |
wR factor = W | <wr-factor
value="0.135"> |
wR factor = 0.135 | |
| Data-to-parameter ratio | <data-to-parameter-ratio value="D">
One decimal place. |
Data-to-parameter ratio = D | <data-to-parameter-ratio value="18.5"> | Data-to-parameter ratio = 18.5 |
The algorithms used to calculate the different key indicators are given here.