7CJK

Complex structure of AtHPPD with inhibitor Y18093

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	2019-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	77.242, 84.046, 62.685
Unit cell angles	90.00, 100.33, 90.00

Refinement procedure

Resolution	24.860 - 1.698
R-factor	0.1882
Rwork	0.187
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ywg
RMSD bond length	0.006
RMSD bond angle	0.835
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.698	1.700
Rmerge	0.049	0.237
Number of reflections	43028	2088
<I/σ(I)>	31.45
Completeness [%]	99.1
Redundancy	6.7
CC(1/2)	0.998	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M NaAc pH 4.5, 0.1M NaCl, 33% PEG 400