7JQA
EQADH-NADH-4-BROMOBENZYL ALCOHOL, P21
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-04-23 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.050, 180.140, 86.660 |
Unit cell angles | 90.00, 105.96, 90.00 |
Refinement procedure
Resolution | 19.910 - 1.530 |
R-factor | 0.1488 |
Rwork | 0.148 |
R-free | 0.22070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vl0 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.895 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.9.9.8L) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.910 | 19.900 | 1.580 |
High resolution limit [Å] | 1.530 | 3.290 | 1.530 |
Rmerge | 0.063 | 0.042 | 0.322 |
Rmeas | 0.068 | 0.046 | 0.407 |
Total number of observations | 178827 | 29531 | |
Number of reflections | 170706 | 21886 | 13055 |
<I/σ(I)> | 15.4 | 36.4 | 2.7 |
Completeness [%] | 77.2 | 98.2 | 59.2 |
Redundancy | 5.31 | 7.95 | 2.26 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICRODIALYSIS | 7 | 278 | 50 MM AMMONIUM-N-[TRIS(HYDROXYMETHYL) - METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 10 MM 4-bromobenzyl alcohol, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL |