6QMU

A tetrahedral boronic acid diester formed by a non-natural amino acid in the ligand pocket of an engineered lipocalin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	C 1 2 1
Unit cell lengths	130.486, 44.150, 92.167
Unit cell angles	90.00, 133.47, 90.00

Refinement procedure

Resolution	66.890 - 1.980
R-factor	0.2098
Rwork	0.207
R-free	0.27050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mhh
RMSD bond length	0.009
RMSD bond angle	1.258
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.889	66.889	2.080
High resolution limit [Å]	1.975	6.250	1.980
Rmerge		0.042	0.310
Rmeas	0.078	0.047	0.339
Rpim	0.032	0.019	0.135
Number of reflections	26302	879	3859
<I/σ(I)>	12.9	11.1	2.4
Completeness [%]	97.5	96.9	98.8
Redundancy	5.8	5.8	6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.6 M ammonium sulfate