7F6X

Structural and mechanistic studies of a novel non-heme iron epimerase/lyase and its utilization in chemoselective synthesis.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-23
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	66.909, 66.909, 117.036
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.140 - 2.160
R-factor	0.1737
Rwork	0.172
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6j4c
RMSD bond length	0.009
RMSD bond angle	1.788
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (v1.11.1)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.240
High resolution limit [Å]	2.160	4.650	2.160
Rmerge	0.057	0.020	0.657
Rmeas	0.061	0.022	0.698
Rpim	0.021	0.008	0.235
Number of reflections	16817	1801	1641
<I/σ(I)>	37.1
Completeness [%]	99.9	98.9	100
Redundancy	8.7	7.9	8.6
CC(1/2)		0.999	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.2 M Sodium phosphate monobasic monohydrate, Potassium phosphate dibasic, pH 7.8