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7YDA

Crystal structure of the P450 BM3 heme domain mutant F87V/T268V/A184V in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL02U1
Synchrotron siteSSRF
BeamlineBL02U1
Temperature [K]100
Detector technologyPIXEL
Collection date2021-11-28
DetectorDECTRIS EIGER2 X 9M
Wavelength(s)0.979
Spacegroup nameP 1 21 1
Unit cell lengths58.505, 147.013, 64.541
Unit cell angles90.00, 99.96, 90.00
Refinement procedure
Resolution39.434 - 1.557
R-factor0.1684
Rwork0.168
R-free0.19830
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1fag
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwarePHENIX
Refinement softwarePHENIX (1.13_2998)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]73.51073.5101.640
High resolution limit [Å]1.5574.9201.560
Rmerge0.0610.0360.449
Rmeas0.0730.0420.526
Rpim0.0390.0220.272
Total number of observations1712277754
Number of reflections271644471121347
<I/σ(I)>11.828.22.5
Completeness [%]96.59695.8
Redundancy3.43.63.6
CC(1/2)0.9950.9960.794
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP2910.2 M Ammonium acetate, 0.2 M Magnesium chloride hexahydrate, 0.1 M HEPES pH7.5, 25% PEG3350

221051

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