8FIE

Crystal Structure of Erwinia tracheiphila CYP114 mutant - A261D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-05-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54187
Spacegroup name	C 2 2 21
Unit cell lengths	93.211, 97.499, 107.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 2.260
R-factor	0.1862
Rwork	0.184
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7RLP
RMSD bond length	0.003
RMSD bond angle	0.588
Data reduction software	MOSFLM (1.18.2)
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.370	67.370	2.330
High resolution limit [Å]	2.260	9.020	2.260
Rmerge	0.148	0.084	0.355
Rmeas	0.166	0.096	0.409
Rpim	0.074	0.045	0.194
Total number of observations	99510	1581	7456
Number of reflections	22010	371	1783
<I/σ(I)>	5.8	9.3	2.7
Completeness [%]	94.8	92.6	84.1
Redundancy	4.5	4.3	4.2
CC(1/2)	0.942	0.982	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	25% PEG 3350, 0.1M Bis-Tris pH 5.5, 0.5% Polyvinylpyrrolidone K15