6Z2C

Engineered lipocalin C3A5 in complex with a transition state analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91840
Spacegroup name	P 1 2 1
Unit cell lengths	96.385, 39.034, 96.385
Unit cell angles	90.00, 120.00, 90.00

Refinement procedure

Resolution	41.740 - 1.800
R-factor	0.1622
Rwork	0.161
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n47
RMSD bond length	0.007
RMSD bond angle	1.633
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.472	41.736	1.900
High resolution limit [Å]	1.294	5.690	1.800
Rmerge		0.193	0.390
Rmeas	0.256	0.209	0.431
Rpim	0.100	0.080	0.178
Total number of observations		13416	45189
Number of reflections	55375	1957	7992
<I/σ(I)>	4.9	8	2.5
Completeness [%]	95.3	99.4	95.2
Redundancy	6.2	6.9	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 3350, ammonium tartrate