5LUR

An avidin mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-06
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 2
Unit cell lengths	76.130, 80.350, 43.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 2.700
R-factor	0.17971
Rwork	0.177
R-free	0.23995
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u46
RMSD bond length	0.013
RMSD bond angle	1.717
Data reduction software	XDS (VERSION Oct 15, 2015 BUILT=20151231)
Data scaling software	XSCALE (VERSION Oct 15, 2015 BUILT=20151231)
Phasing software	PHASER (2.6.0)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.560	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.120	0.600
Number of reflections	7458
<I/σ(I)>	10.37	2.11
Completeness [%]	96.3	98.7
Redundancy	3.8	4
CC(1/2)	0.990	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	Drop size: 150 nl of protein-ligand solution and well solution. Protein-ligand solution: 1.8 mg/ml of protein solution (20 mM sodium phosphate, 1M sodium chloride, 20mM imidazole, pH 7.4) and 50 mM ligand solution (1.57 mg in 100 microL of water) were mixed in 10:1 (v/v) ratio. Well solution: 0.18 M sodium chloride, 0.09 M sodium cacodylate (pH 6.5) and 1.8 M ammonium sulfate.