6U5A

Crystal structure of Equine Serum Albumin complex with 6-MNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 61
Unit cell lengths	94.288, 94.288, 142.022
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.780 - 2.650
R-factor	0.1884
Rwork	0.185
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v0v
RMSD bond length	0.003
RMSD bond angle	1.257
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.112	0.019	1.700
Rmeas	0.121	0.021	1.842
Rpim	0.043	0.007	0.694
Number of reflections	20955	1082	1057
<I/σ(I)>	6.8		1.14
Completeness [%]	100.0	99.9	100
Redundancy	7.6	7.4	6.5
CC(1/2)	0.995	0.999	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1 ul of 35 mg/ml protein in 10 mM Tris pH 7.5 and 150 mM NaCl buffer was mixed with 1 ul of the well condition (0.2 M Li2SO4, 0.1 M Tris:HCl, 2.0 M (NH4)2SO4 final pH 7.4) and equilibrated against well solution in 15 Well Crystallization Plate (Qiagen). Crystals were soaked with 3 mM 6-MNA.