5ZC1

X-ray diffraction analysis of the CsStefin-1

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-11
Detector	ADSC QUANTUM 270
Wavelength(s)	0.987, 0.97911, 0.97926, 0.97142
Spacegroup name	P 1 21 1
Unit cell lengths	62.450, 56.996, 101.134
Unit cell angles	90.00, 99.06, 90.00

Refinement procedure

Resolution	30.513 - 2.303
R-factor	0.222402362696
Rwork	0.218
R-free	0.28610
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.185
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.048	0.233
Number of reflections	31360
<I/σ(I)>	22.9
Completeness [%]	96.5
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM imidazole (pH 8.0), 2500 mM sodium chloride