7MBF

codeinone reductase isoform 1.3 Apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	78.936, 90.937, 144.801
Unit cell angles	90.00, 93.53, 90.00

Refinement procedure

Resolution	43.370 - 2.400
R-factor	0.2211
Rwork	0.219
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zgd
RMSD bond length	0.002
RMSD bond angle	0.490
Data reduction software	HKL-3000 (2.3.12)
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.214	0.958
Rmeas	0.258	1.215
Rpim	0.143	0.735
Number of reflections	68275	3743
<I/σ(I)>	2.8	0.58
Completeness [%]	86.2	47.6
Redundancy	2.9	1.7
CC(1/2)	0.966	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	24% polyethylene glycol 3350, 0.35M sodium chloride, 8% glycerol, 2mM DTT, 0.1M Tris-HCl pH 8.0