7EKA

crystal structure of epigallocatechin binding with alpha-lactalbumin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2020-05-21
Detector	PSI JUNGFRAU 16M
Wavelength(s)	0.9779
Spacegroup name	P 64
Unit cell lengths	69.344, 69.344, 59.553
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.210 - 1.200
R-factor	0.1686
Rwork	0.168
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1alc
RMSD bond length	0.008
RMSD bond angle	1.848
Data reduction software	HKL-3000
Data scaling software	HKL-3000 (3.27)
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.400
High resolution limit [Å]	1.200	3.660	1.370
Rmerge	0.067	0.048	0.220
Rmeas	0.071	0.051	0.235
Rpim	0.023	0.016	0.081
Number of reflections	50847	1852	1495
<I/σ(I)>	11.5
Completeness [%]	94.3	99.8	83.9
Redundancy	9.6	9.9	8.2
CC(1/2)		0.998	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	2000 mM ammonium sulfate, 100 mM sodium citrate buffer (pH 5.5)