7DKM

PHGDH covalently linked to oridonin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97924
Spacegroup name	P 1 21 1
Unit cell lengths	43.180, 126.470, 59.287
Unit cell angles	90.00, 99.72, 90.00

Refinement procedure

Resolution	42.950 - 1.700
R-factor	0.1376
Rwork	0.136
R-free	0.17100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2g76
RMSD bond length	0.004
RMSD bond angle	1.303
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.074	0.066	0.824
Rmeas	0.082	0.072	0.939
Rpim	0.034	0.029	0.439
Total number of observations	354729
Number of reflections	66526	3316	2702
<I/σ(I)>	9.5
Completeness [%]	96.7	94.4	78.3
Redundancy	5.3	5.7	4.2
CC(1/2)		0.994	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Na Formate, 20% w/v PEG 3350