5MHH

Crystal structure of engineered human lipocalin 2 carrying p-boronophenylalanine at position 36

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	2015-02-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91801
Spacegroup name	I 4
Unit cell lengths	90.857, 90.857, 44.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.246 - 2.000
R-factor	0.1836
Rwork	0.181
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i0a
RMSD bond length	0.007
RMSD bond angle	1.390
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.246	32.123	2.110
High resolution limit [Å]	1.888	6.320	2.000
Rmerge		0.097	0.341
Rmeas	0.141
Rpim	0.052
Total number of observations	89836
Number of reflections	12330
<I/σ(I)>	8.7	4.5	2
Completeness [%]	99.9	99.4	99.5
Redundancy	7.3	7.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	2.4 M ammonium sulfate