4K9C
CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42 complexed with N-(HYDROXYMETHYL)BENZAMIDE and 4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBOXYLIC ACID
Experimental procedure
| Experimental method | SAD |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.165, 81.355, 82.690 |
| Unit cell angles | 90.00, 98.08, 90.00 |
Refinement procedure
| Resolution | 40.090 - 1.500 |
| R-factor | 0.17431 |
| Rwork | 0.173 |
| R-free | 0.19477 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4e3a |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.190 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.520 |
| High resolution limit [Å] | 1.490 | 4.040 | 1.490 |
| Rmerge | 0.072 | 0.038 | |
| Number of reflections | 103798 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 95.0 | 87.6 | 96.4 |
| Redundancy | 2.5 | 2.8 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 0.2M AMMONIUM ACETATE, 0.1M BIS:TRIS:HCL, PH 6.5,25% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
