6ADU

Crystal structure of an enzyme in complex with ligand C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	87.773, 256.546, 36.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.670 - 1.960
R-factor	0.18738
Rwork	0.184
R-free	0.24675
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yvk
RMSD bond length	0.011
RMSD bond angle	1.463
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.088	0.050	0.509
Rmeas	0.091	0.052	0.527
Rpim	0.024	0.015	0.133
Total number of observations	862118
Number of reflections	58487	5994	5880
<I/σ(I)>	6.5
Completeness [%]	97.6	93.6	99.9
Redundancy	14.7	11.9	15.4
CC(1/2)		0.998	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1.0M sodium citrate, 0.1M Imidazole pH 8.0